3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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

C97H93Cl4FN16O13 — CID 157321152

IUPAC3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)n2)C1.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(Cl)c4)cc3)n2)C1
InChIInChI=1S/C25H26N4O4.C24H22Cl2N4O3.C24H22ClFN4O3.C24H23ClN4O3/c1-3-23(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;2*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;1-2-22(30)28-12-4-6-18(14-28)29-15-21(24(26)31)23(27-29)16-8-10-19(11-9-16)32-20-7-3-5-17(25)13-20/h3,6-13,16,18H,1,4-5,14-15H2,2H3,(H2,26,31);2*2,5-10,12,14,16H,1,3-4,11,13H2,(H2,27,32);2-3,5,7-11,13,15,18H,1,4,6,12,14H2,(H2,26,31)/t18-;2*16-;18-/m1111/s1
InChIKeyBEEJCLBBRFKQIH-PIXWUVLHSA-N
MW1851.72 g/mol
LogP17.92
Rot. Bonds25

About 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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 (PubChem CID 157321152) has the molecular formula C97H93Cl4FN16O13 and a molecular weight of 1851.72 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-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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.

Molecular Properties

Compound Name3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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
PubChem CID157321152
Molecular FormulaC97H93Cl4FN16O13
Molecular Weight1851.72 g/mol
Exact Mass1848.58
IUPAC Name3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)n2)C1.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(Cl)c4)cc3)n2)C1
InChIInChI=1S/C25H26N4O4.C24H22Cl2N4O3.C24H22ClFN4O3.C24H23ClN4O3/c1-3-23(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;2*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;1-2-22(30)28-12-4-6-18(14-28)29-15-21(24(26)31)23(27-29)16-8-10-19(11-9-16)32-20-7-3-5-17(25)13-20/h3,6-13,16,18H,1,4-5,14-15H2,2H3,(H2,26,31);2*2,5-10,12,14,16H,1,3-4,11,13H2,(H2,27,32);2-3,5,7-11,13,15,18H,1,4,6,12,14H2,(H2,26,31)/t18-;2*16-;18-/m1111/s1
InChIKeyBEEJCLBBRFKQIH-PIXWUVLHSA-N
XLogP17.92
TPSA371.03 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001851.72
LogP ≤ 517.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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 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-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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?
The IUPAC name of 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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 (CID 157321152) is 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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.
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-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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?
The canonical SMILES for 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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 is C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)n2)C1.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(Cl)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-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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?
The InChIKey is BEEJCLBBRFKQIH-PIXWUVLHSA-N. The full InChI is InChI=1S/C25H26N4O4.C24H22Cl2N4O3.C24H22ClFN4O3.C24H23ClN4O3/c1-3-23(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;2*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;1-2-22(30)28-12-4-6-18(14-28)29-15-21(24(26)31)23(27-29)16-8-10-19(11-9-16)32-20-7-3-5-17(25)13-20/h3,6-13,16,18H,1,4-5,14-15H2,2H3,(H2,26,31);2*2,5-10,12,14,16H,1,3-4,11,13H2,(H2,27,32);2-3,5,7-11,13,15,18H,1,4,6,12,14H2,(H2,26,31)/t18-;2*16-;18-/m1111/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-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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 has a molecular weight of 1851.72 g/mol, XLogP of 17.92, 25 rotatable bonds, 4 hydrogen bond donors, and 21 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-(3-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,4-dichlorophenoxy)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 is sourced from PubChem (CID 157321152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).