N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide

C14H16ClN3O — CID 114294313

IUPACN-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESCCC(CCl)NC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H16ClN3O/c1-2-12(8-15)17-14(19)11-9-16-18(10-11)13-6-4-3-5-7-13/h3-7,9-10,12H,2,8H2,1H3,(H,17,19)
InChIKeyMNFNOOXGOHKENP-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.62
Rot. Bonds5

About N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide

N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide (PubChem CID 114294313) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide
PubChem CID114294313
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC NameN-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESCCC(CCl)NC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H16ClN3O/c1-2-12(8-15)17-14(19)11-9-16-18(10-11)13-6-4-3-5-7-13/h3-7,9-10,12H,2,8H2,1H3,(H,17,19)
InChIKeyMNFNOOXGOHKENP-UHFFFAOYSA-N
XLogP2.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide
CID 27660239
2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid
CID 65219117
N-[(1R)-1-(4-methoxyphenyl)propyl]-1-phenylpyrazole-4-carboxamide
CID 27853835
N-(2-aminopentyl)-1-phenylpyrazole-4-carboxamide
CID 115737771
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 92538494
N-[(2S)-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide
CID 83030878
1-phenyl-N-[(1S)-1-pyridin-4-ylethyl]pyrazole-4-carboxamide
CID 25343900
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
N-(2-amino-3-hydroxybutyl)-1-phenylpyrazole-4-carboxamide
CID 64541460
1-phenyl-N-(1-phenylpyrazol-4-yl)pyrazole-4-carboxamide
CID 171981866
2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid
CID 126425392
N-[2-(2-hydroxyethyl)pentyl]-1-phenylpyrazole-4-carboxamide
CID 111662226

Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide (CID 114294313) is N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide is CCC(CCl)NC(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is MNFNOOXGOHKENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-2-12(8-15)17-14(19)11-9-16-18(10-11)13-6-4-3-5-7-13/h3-7,9-10,12H,2,8H2,1H3,(H,17,19).
What are the key properties of N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide?
N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 277.75 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 114294313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).