Question 1

What is the IUPAC name of 1-[1-[4-[[3-(2-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-(3-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-methyl-4-[(2-methyl-4-phenylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?

Accepted Answer

The IUPAC name of 1-[1-[4-[[3-(2-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-(3-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-methyl-4-[(2-methyl-4-phenylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (CID 163778956) is 1-[1-[4-[[3-(2-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-(3-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-methyl-4-[(2-methyl-4-phenylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.

Question 2

What is the SMILES notation for 1-[1-[4-[[3-(2-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-(3-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-methyl-4-[(2-methyl-4-phenylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?

Accepted Answer

The canonical SMILES for 1-[1-[4-[[3-(2-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-(3-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-methyl-4-[(2-methyl-4-phenylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(N4CCCC4)cc(C(F)(F)F)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cc(N4CCCC4)cc(C(F)(F)F)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3C)CC2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4cccc(Cl)c4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)n1.

Question 3

What is the InChIKey of 1-[1-[4-[[3-(2-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-(3-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-methyl-4-[(2-methyl-4-phenylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?

Accepted Answer

The InChIKey is MMYBHYVCJLYTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2.C25H28N4O2.2C23H23ClN4O3.C22H24ClF3N4O2.2C22H26F3N5O2/c1-19(35)23-5-12-34(30-23)24(36)32-13-7-25(8-14-32)6-4-11-33(25)18-20-15-21(26(27,28)29)17-22(16-20)31-9-2-3-10-31;1-18-15-22(21-7-5-4-6-8-21)9-10-23(18)17-27-13-14-28(19(2)16-27)25(31)29-12-11-24(26-29)20(3)30;1-17(29)22-8-9-28(25-22)23(30)27-12-10-26(11-13-27)16-18-4-2-6-20(14-18)31-21-7-3-5-19(24)15-21;1-17(29)21-9-10-28(25-21)23(30)27-13-11-26(12-14-27)16-18-5-4-6-19(15-18)31-22-8-3-2-7-20(22)24;1-15(31)19-3-8-30(27-19)20(32)28-9-5-21(6-10-28)4-2-7-29(21)14-16-11-17(22(24,25)26)13-18(23)12-16;1-16(31)19-6-9-30(26-19)21(32)29-12-10-27(11-13-29)15-17-4-5-18(22(23,24)25)14-20(17)28-7-2-3-8-28;1-16(31)20-4-7-30(26-20)21(32)29-10-8-27(9-11-29)15-17-12-18(22(23,24)25)14-19(13-17)28-5-2-3-6-28/h5,12,15-17H,2-4,6-11,13-14,18H2,1H3;4-12,15,19H,13-14,16-17H2,1-3H3;2-9,14-15H,10-13,16H2,1H3;2-10,15H,11-14,16H2,1H3;3,8,11-13H,2,4-7,9-10,14H2,1H3;4-6,9,14H,2-3,7-8,10-13,15H2,1H3;4,7,12-14H,2-3,5-6,8-11,15H2,1H3.

Question 4

What are the key properties of 1-[1-[4-[[3-(2-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-(3-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-methyl-4-[(2-methyl-4-phenylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?

Accepted Answer

1-[1-[4-[[3-(2-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-(3-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-methyl-4-[(2-methyl-4-phenylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 3165.78 g/mol, XLogP of 29.51, 29 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 1-[1-[4-[[3-(2-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-(3-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-methyl-4-[(2-methyl-4-phenylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 163778956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	1-[1-[4-[[3-(2-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-(3-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-methyl-4-[(2-methyl-4-phenylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
PubChem CID	163778956
Molecular Formula	C163H182Cl3F12N31O16
Molecular Weight	3165.78 g/mol
Exact Mass	3162.33
IUPAC Name	1-[1-[4-[[3-(2-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-(3-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-methyl-4-[(2-methyl-4-phenylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
SMILES	CC(=O)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(N4CCCC4)cc(C(F)(F)F)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cc(N4CCCC4)cc(C(F)(F)F)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3C)CC2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4cccc(Cl)c4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)n1
InChI	InChI=1S/C26H32F3N5O2.C25H28N4O2.2C23H23ClN4O3.C22H24ClF3N4O2.2C22H26F3N5O2/c1-19(35)23-5-12-34(30-23)24(36)32-13-7-25(8-14-32)6-4-11-33(25)18-20-15-21(26(27,28)29)17-22(16-20)31-9-2-3-10-31;1-18-15-22(21-7-5-4-6-8-21)9-10-23(18)17-27-13-14-28(19(2)16-27)25(31)29-12-11-24(26-29)20(3)30;1-17(29)22-8-9-28(25-22)23(30)27-12-10-26(11-13-27)16-18-4-2-6-20(14-18)31-21-7-3-5-19(24)15-21;1-17(29)21-9-10-28(25-21)23(30)27-13-11-26(12-14-27)16-18-5-4-6-19(15-18)31-22-8-3-2-7-20(22)24;1-15(31)19-3-8-30(27-19)20(32)28-9-5-21(6-10-28)4-2-7-29(21)14-16-11-17(22(24,25)26)13-18(23)12-16;1-16(31)19-6-9-30(26-19)21(32)29-12-10-27(11-13-29)15-17-4-5-18(22(23,24)25)14-20(17)28-7-2-3-8-28;1-16(31)20-4-7-30(26-20)21(32)29-10-8-27(9-11-29)15-17-12-18(22(23,24)25)14-19(13-17)28-5-2-3-6-28/h5,12,15-17H,2-4,6-11,13-14,18H2,1H3;4-12,15,19H,13-14,16-17H2,1-3H3;2-9,14-15H,10-13,16H2,1H3;2-10,15H,11-14,16H2,1H3;3,8,11-13H,2,4-7,9-10,14H2,1H3;4-6,9,14H,2-3,7-8,10-13,15H2,1H3;4,7,12-14H,2-3,5-6,8-11,15H2,1H3
InChIKey	MMYBHYVCJLYTJZ-UHFFFAOYSA-N
XLogP	29.51
TPSA	437.26 Å²
H-Bond Donors
H-Bond Acceptors	40
Rotatable Bonds	29
Heavy Atoms	225
Complexity	—

Rule	Value
MW ≤ 500	3165.78
LogP ≤ 5	29.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Molecular Properties

Lipinski Rule of Five

Related Compounds

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