5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide

C73H73N13O9 — CID 161201505

IUPAC5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1.CC#CC(=O)N1CCC(n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C25H24N4O3.C24H25N5O3.C24H24N4O3/c1-2-6-23(30)28-15-13-19(14-16-28)29-17-22(25(26)31)24(27-29)18-9-11-21(12-10-18)32-20-7-4-3-5-8-20;1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18;1-2-22(29)27-14-12-18(13-15-27)28-16-21(24(25)30)23(26-28)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19/h3-5,7-12,17,19H,13-16H2,1H3,(H2,26,31);2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31);2-11,16,18H,1,12-15H2,(H2,25,30)/t;17-;/m.1./s1
InChIKeyUVAPTYKHVILYAM-VVARQKSHSA-N
MW1276.47 g/mol
LogP10.79
Rot. Bonds17

About 5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide

5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide (PubChem CID 161201505) has the molecular formula C73H73N13O9 and a molecular weight of 1276.47 g/mol. Its IUPAC name is 5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
PubChem CID161201505
Molecular FormulaC73H73N13O9
Molecular Weight1276.47 g/mol
Exact Mass1275.57
IUPAC Name5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1.CC#CC(=O)N1CCC(n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C25H24N4O3.C24H25N5O3.C24H24N4O3/c1-2-6-23(30)28-15-13-19(14-16-28)29-17-22(25(26)31)24(27-29)18-9-11-21(12-10-18)32-20-7-4-3-5-8-20;1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18;1-2-22(29)27-14-12-18(13-15-27)28-16-21(24(25)30)23(26-28)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19/h3-5,7-12,17,19H,13-16H2,1H3,(H2,26,31);2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31);2-11,16,18H,1,12-15H2,(H2,25,30)/t;17-;/m.1./s1
InChIKeyUVAPTYKHVILYAM-VVARQKSHSA-N
XLogP10.79
TPSA297.37 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.47
LogP ≤ 510.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide with MolForge

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Related Compounds

5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75202756
3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73051017
methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 160625479
3-[4-(3-chlorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 123381274
5-(cyclopropylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204139
5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide
CID 138549596
1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide
CID 73051164
5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide
CID 163208541
5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129157921
5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204255
3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73053055
1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 123338652

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide (CID 161201505) is 5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCC(n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1.CC#CC(=O)N1CCC(n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1.
What is the InChIKey of 5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide?
The InChIKey is UVAPTYKHVILYAM-VVARQKSHSA-N. The full InChI is InChI=1S/C25H24N4O3.C24H25N5O3.C24H24N4O3/c1-2-6-23(30)28-15-13-19(14-16-28)29-17-22(25(26)31)24(27-29)18-9-11-21(12-10-18)32-20-7-4-3-5-8-20;1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18;1-2-22(29)27-14-12-18(13-15-27)28-16-21(24(25)30)23(26-28)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19/h3-5,7-12,17,19H,13-16H2,1H3,(H2,26,31);2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31);2-11,16,18H,1,12-15H2,(H2,25,30)/t;17-;/m.1./s1.
What are the key properties of 5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide?
5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide has a molecular weight of 1276.47 g/mol, XLogP of 10.79, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 161201505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).