N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide

C17H24N4O2 — CID 42193324

IUPACN-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide
SMILESCC#CC(=O)N1CCC(n2nccc2NC(=O)CC(C)C)CC1
InChIInChI=1S/C17H24N4O2/c1-4-5-17(23)20-10-7-14(8-11-20)21-15(6-9-18-21)19-16(22)12-13(2)3/h6,9,13-14H,7-8,10-12H2,1-3H3,(H,19,22)
InChIKeyURRABNDAMMXPBV-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.05
Rot. Bonds4

About N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide

N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide (PubChem CID 42193324) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide
PubChem CID42193324
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC NameN-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide
SMILESCC#CC(=O)N1CCC(n2nccc2NC(=O)CC(C)C)CC1
InChIInChI=1S/C17H24N4O2/c1-4-5-17(23)20-10-7-14(8-11-20)21-15(6-9-18-21)19-16(22)12-13(2)3/h6,9,13-14H,7-8,10-12H2,1-3H3,(H,19,22)
InChIKeyURRABNDAMMXPBV-UHFFFAOYSA-N
XLogP2.05
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 24818932
N-{1-[1-(3-hydroxy-2,2-dimethylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
CID 24816873
N-{1-[1-(3-methylbutyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide
CID 24790483
N-(1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
CID 24819485
N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
CID 24790288
N-{1-[1-(3-hydroxy-2,2-dimethylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide
CID 45240879
2-(4-acetyl-1,4-diazepan-1-yl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 45800016
N-(2-cyclopentylpyrazol-3-yl)-3-(4-hydroxypiperidin-1-yl)propanamide
CID 45863068
2-(4-cyclopentyl-3-oxopiperazin-1-yl)-N-(1-methylpyrazol-3-yl)acetamide
CID 46981191
tert-butyl N-[2-[[2-(1-cyclopropylethyl)pyrazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 56783438
N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 56811009
2-Piperidinone, 3-amino-1-(1-methyl-1H-pyrazol-3-yl)-
CID 54595667

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide?
The IUPAC name of N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide (CID 42193324) is N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide?
The canonical SMILES for N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide is CC#CC(=O)N1CCC(n2nccc2NC(=O)CC(C)C)CC1.
What is the InChIKey of N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide?
The InChIKey is URRABNDAMMXPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-4-5-17(23)20-10-7-14(8-11-20)21-15(6-9-18-21)19-16(22)12-13(2)3/h6,9,13-14H,7-8,10-12H2,1-3H3,(H,19,22).
What are the key properties of N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide?
N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide has a molecular weight of 316.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide is sourced from PubChem (CID 42193324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).