N-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide

C13H14ClN3O — CID 113271434

IUPACN-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NCC(Cl)c1ccccc1
InChIInChI=1S/C13H14ClN3O/c1-9-11(7-16-17-9)13(18)15-8-12(14)10-5-3-2-4-6-10/h2-7,12H,8H2,1H3,(H,15,18)(H,16,17)
InChIKeyRGAVRIDMGBYRSD-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.43
Rot. Bonds4

About N-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide

N-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 113271434) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is N-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID113271434
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC NameN-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NCC(Cl)c1ccccc1
InChIInChI=1S/C13H14ClN3O/c1-9-11(7-16-17-9)13(18)15-8-12(14)10-5-3-2-4-6-10/h2-7,12H,8H2,1H3,(H,15,18)(H,16,17)
InChIKeyRGAVRIDMGBYRSD-UHFFFAOYSA-N
XLogP2.43
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoroethyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 79080022
N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 103945112
2-[[(5-methyl-1H-pyrazole-4-carbonyl)amino]methyl]butanoic acid
CID 65218133
N-(2-methoxypropyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 102700145
N-(2-chloro-2-phenylethyl)-2,5-dimethylfuran-3-carboxamide
CID 113271444
N-(3,3-dimethyl-1-phenylbutyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 63998024
methyl 2-hydroxy-3-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoate
CID 103958201
N-(2-chloro-2-phenylethyl)-2-fluoro-4-methylbenzamide
CID 114296047
N-[(1R)-2-(diethylamino)-1-phenylethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 97212696
N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide
CID 114295626
N-(2-bromo-2-cyclopropylethyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 114315935
N-(2-chloro-2-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 113271445

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide (CID 113271434) is N-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)NCC(Cl)c1ccccc1.
What is the InChIKey of N-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is RGAVRIDMGBYRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-9-11(7-16-17-9)13(18)15-8-12(14)10-5-3-2-4-6-10/h2-7,12H,8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of N-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide?
N-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 263.73 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-2-phenylethyl)-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 113271434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).