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

C26H26N4O3 — CID 73052273

IUPAC1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC(Cn2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C26H26N4O3/c1-2-6-24(31)29-15-13-19(14-16-29)17-30-18-23(26(27)32)25(28-30)20-9-11-22(12-10-20)33-21-7-4-3-5-8-21/h3-5,7-12,18-19H,13-17H2,1H3,(H2,27,32)
InChIKeyDDCJCCFCJNXBNY-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.70
Rot. Bonds6

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

1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 73052273) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
PubChem CID73052273
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC(Cn2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C26H26N4O3/c1-2-6-24(31)29-15-13-19(14-16-29)17-30-18-23(26(27)32)25(28-30)20-9-11-22(12-10-20)33-21-7-4-3-5-8-21/h3-5,7-12,18-19H,13-17H2,1H3,(H2,27,32)
InChIKeyDDCJCCFCJNXBNY-UHFFFAOYSA-N
XLogP3.70
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-morpholinylcarbonyl)-1H-pyrazol-1-yl]propanenitrile
CID 2474170
N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529498
N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-3-[(4-ethylphenoxy)methyl]benzohydrazide
CID 5433770
N-(2-(4-Ethoxybenzamido)ethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 46884873
1-Cyclohexyl-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}-ethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884916

Frequently Asked Questions

What is the IUPAC name of 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 73052273) is 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is CC#CC(=O)N1CCC(Cn2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1.
What is the InChIKey of 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is DDCJCCFCJNXBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-2-6-24(31)29-15-13-19(14-16-29)17-30-18-23(26(27)32)25(28-30)20-9-11-22(12-10-20)33-21-7-4-3-5-8-21/h3-5,7-12,18-19H,13-17H2,1H3,(H2,27,32).
What are the key properties of 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 73052273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).