N-but-3-en-2-yl-5-methyl-1H-pyrazole-3-carboxamide

C9H13N3O — CID 126992210

IUPACN-but-3-en-2-yl-5-methyl-1H-pyrazole-3-carboxamide
SMILESC=CC(C)NC(=O)c1cc(C)[nH]n1
InChIInChI=1S/C9H13N3O/c1-4-6(2)10-9(13)8-5-7(3)11-12-8/h4-6H,1H2,2-3H3,(H,10,13)(H,11,12)
InChIKeyNHBGJNAZPCXQMT-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.02
Rot. Bonds3

About N-but-3-en-2-yl-5-methyl-1H-pyrazole-3-carboxamide

N-but-3-en-2-yl-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 126992210) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is N-but-3-en-2-yl-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-but-3-en-2-yl-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID126992210
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC NameN-but-3-en-2-yl-5-methyl-1H-pyrazole-3-carboxamide
SMILESC=CC(C)NC(=O)c1cc(C)[nH]n1
InChIInChI=1S/C9H13N3O/c1-4-6(2)10-9(13)8-5-7(3)11-12-8/h4-6H,1H2,2-3H3,(H,10,13)(H,11,12)
InChIKeyNHBGJNAZPCXQMT-UHFFFAOYSA-N
XLogP1.02
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
CID 79011182
5-methyl-N-[(1R)-1-phenylethyl]-1H-pyrazole-3-carboxamide
CID 167867029
N-but-3-en-2-yl-5-methyl-1,2-thiazole-3-carboxamide
CID 131084341
N-methoxy-5-methyl-1H-pyrazole-3-carboxamide
CID 126988470
5-methyl-N-(1-naphthalen-2-ylethyl)-1H-pyrazole-3-carboxamide
CID 60520737
N-[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamodithioate
CID 135590483
3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 61032689
(2R)-5-amino-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-5-oxopentanoic acid
CID 107830095
N-(2-fluoroethyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 130978682
5-methyl-1H-pyrazole-3-carbonyl bromide
CID 167084964
N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
CID 95615872
(2S)-3-methyl-2-[(5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
CID 97209644

Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-but-3-en-2-yl-5-methyl-1H-pyrazole-3-carboxamide (CID 126992210) is N-but-3-en-2-yl-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-but-3-en-2-yl-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-but-3-en-2-yl-5-methyl-1H-pyrazole-3-carboxamide is C=CC(C)NC(=O)c1cc(C)[nH]n1.
What is the InChIKey of N-but-3-en-2-yl-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is NHBGJNAZPCXQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-4-6(2)10-9(13)8-5-7(3)11-12-8/h4-6H,1H2,2-3H3,(H,10,13)(H,11,12).
What are the key properties of N-but-3-en-2-yl-5-methyl-1H-pyrazole-3-carboxamide?
N-but-3-en-2-yl-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 179.22 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 126992210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).