1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

C25H24N4O3 — CID 73053205

IUPAC1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C25H24N4O3/c1-2-7-23(30)28-15-6-8-19(16-28)29-17-22(25(26)31)24(27-29)18-11-13-21(14-12-18)32-20-9-4-3-5-10-20/h3-5,9-14,17,19H,6,8,15-16H2,1H3,(H2,26,31)/t19-/m1/s1
InChIKeySOUBZFGVMFUEBI-LJQANCHMSA-N
MW428.49 g/mol
LogP3.63
Rot. Bonds5

About 1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 73053205) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
PubChem CID73053205
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C25H24N4O3/c1-2-7-23(30)28-15-6-8-19(16-28)29-17-22(25(26)31)24(27-29)18-11-13-21(14-12-18)32-20-9-4-3-5-10-20/h3-5,9-14,17,19H,6,8,15-16H2,1H3,(H2,26,31)/t19-/m1/s1
InChIKeySOUBZFGVMFUEBI-LJQANCHMSA-N
XLogP3.63
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
CID 74222427
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 792340
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73774633
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 74222510
5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
CID 74222512
Btk inhibitor 2
CID 75204377
US10266513, Example 130
CID 90119264
[4-[2-(7-Methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-phenylmethanone
CID 127034071
7-(Acrylamidomethyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydro pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983767
N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-propylpiperidin-4-amine
CID 16190345
3-(4-methoxyphenyl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 752166
N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529498

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 73053205) is 1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is CC#CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.
What is the InChIKey of 1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is SOUBZFGVMFUEBI-LJQANCHMSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-2-7-23(30)28-15-6-8-19(16-28)29-17-22(25(26)31)24(27-29)18-11-13-21(14-12-18)32-20-9-4-3-5-10-20/h3-5,9-14,17,19H,6,8,15-16H2,1H3,(H2,26,31)/t19-/m1/s1.
What are the key properties of 1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 73053205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).