1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

C26H29N5O3 — CID 123947587

IUPAC1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESCNC(=O)C=CCN1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C26H29N5O3/c1-28-24(32)10-6-16-30-15-5-7-20(17-30)31-18-23(26(27)33)25(29-31)19-11-13-22(14-12-19)34-21-8-3-2-4-9-21/h2-4,6,8-14,18,20H,5,7,15-17H2,1H3,(H2,27,33)(H,28,32)/t20-/m1/s1
InChIKeyPWEVARWLFVDVSF-HXUWFJFHSA-N
MW459.55 g/mol
LogP3.38
Rot. Bonds8

About 1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 123947587) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
PubChem CID123947587
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESCNC(=O)C=CCN1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C26H29N5O3/c1-28-24(32)10-6-16-30-15-5-7-20(17-30)31-18-23(26(27)33)25(29-31)19-11-13-22(14-12-19)34-21-8-3-2-4-9-21/h2-4,6,8-14,18,20H,5,7,15-17H2,1H3,(H2,27,33)(H,28,32)/t20-/m1/s1
InChIKeyPWEVARWLFVDVSF-HXUWFJFHSA-N
XLogP3.38
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 123242450
3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73051017
3-(4-benzylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73052743
1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide
CID 73051164
3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73053055
3-[4-(3-chlorophenoxy)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 144571750
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
1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[6-[(E)-4-(dimethylamino)but-2-enoyl]-6-azaspiro[3.4]octan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 159140213
3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide
CID 159578549
2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide
CID 151590383

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 123947587) is 1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is CNC(=O)C=CCN1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.
What is the InChIKey of 1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is PWEVARWLFVDVSF-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-28-24(32)10-6-16-30-15-5-7-20(17-30)31-18-23(26(27)33)25(29-31)19-11-13-22(14-12-19)34-21-8-3-2-4-9-21/h2-4,6,8-14,18,20H,5,7,15-17H2,1H3,(H2,27,33)(H,28,32)/t20-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 123947587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).