3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

C74H74ClFN12O12S — CID 158314630

IUPAC3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(Cl)c(F)c4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(OC)cc4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4cccc(S(C)(=O)=O)c4)cc3)n2)C1
InChIInChI=1S/C25H26N4O5S.C25H26N4O4.C24H22ClFN4O3/c1-3-23(30)28-13-5-6-18(15-28)29-16-22(25(26)31)24(27-29)17-9-11-19(12-10-17)34-20-7-4-8-21(14-20)35(2,32)33;1-3-23(30)28-14-4-5-18(15-28)29-16-22(25(26)31)24(27-29)17-6-8-20(9-7-17)33-21-12-10-19(32-2)11-13-21;1-2-22(31)29-11-3-4-16(13-29)30-14-19(24(27)32)23(28-30)15-5-7-17(8-6-15)33-18-9-10-20(25)21(26)12-18/h3-4,7-12,14,16,18H,1,5-6,13,15H2,2H3,(H2,26,31);3,6-13,16,18H,1,4-5,14-15H2,2H3,(H2,26,31);2,5-10,12,14,16H,1,3-4,11,13H2,(H2,27,32)/t2*18-;16-/m111/s1
InChIKeyGOCNNUDIGTWRAB-KNHTVYGNSA-N
MW1410.00 g/mol
LogP11.58
Rot. Bonds20

About 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 158314630) has the molecular formula C74H74ClFN12O12S and a molecular weight of 1410.00 g/mol. Its IUPAC name is 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID158314630
Molecular FormulaC74H74ClFN12O12S
Molecular Weight1410.00 g/mol
Exact Mass1408.49
IUPAC Name3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(Cl)c(F)c4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(OC)cc4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4cccc(S(C)(=O)=O)c4)cc3)n2)C1
InChIInChI=1S/C25H26N4O5S.C25H26N4O4.C24H22ClFN4O3/c1-3-23(30)28-13-5-6-18(15-28)29-16-22(25(26)31)24(27-29)17-9-11-19(12-10-17)34-20-7-4-8-21(14-20)35(2,32)33;1-3-23(30)28-14-4-5-18(15-28)29-16-22(25(26)31)24(27-29)17-6-8-20(9-7-17)33-21-12-10-19(32-2)11-13-21;1-2-22(31)29-11-3-4-16(13-29)30-14-19(24(27)32)23(28-30)15-5-7-17(8-6-15)33-18-9-10-20(25)21(26)12-18/h3-4,7-12,14,16,18H,1,5-6,13,15H2,2H3,(H2,26,31);3,6-13,16,18H,1,4-5,14-15H2,2H3,(H2,26,31);2,5-10,12,14,16H,1,3-4,11,13H2,(H2,27,32)/t2*18-;16-/m111/s1
InChIKeyGOCNNUDIGTWRAB-KNHTVYGNSA-N
XLogP11.58
TPSA314.72 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001410.00
LogP ≤ 511.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 158314630) is 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(Cl)c(F)c4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(OC)cc4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4cccc(S(C)(=O)=O)c4)cc3)n2)C1.
What is the InChIKey of 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is GOCNNUDIGTWRAB-KNHTVYGNSA-N. The full InChI is InChI=1S/C25H26N4O5S.C25H26N4O4.C24H22ClFN4O3/c1-3-23(30)28-13-5-6-18(15-28)29-16-22(25(26)31)24(27-29)17-9-11-19(12-10-17)34-20-7-4-8-21(14-20)35(2,32)33;1-3-23(30)28-14-4-5-18(15-28)29-16-22(25(26)31)24(27-29)17-6-8-20(9-7-17)33-21-12-10-19(32-2)11-13-21;1-2-22(31)29-11-3-4-16(13-29)30-14-19(24(27)32)23(28-30)15-5-7-17(8-6-15)33-18-9-10-20(25)21(26)12-18/h3-4,7-12,14,16,18H,1,5-6,13,15H2,2H3,(H2,26,31);3,6-13,16,18H,1,4-5,14-15H2,2H3,(H2,26,31);2,5-10,12,14,16H,1,3-4,11,13H2,(H2,27,32)/t2*18-;16-/m111/s1.
What are the key properties of 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 1410.00 g/mol, XLogP of 11.58, 20 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 158314630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).