N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide

C14H16ClN3O — CID 114300138

IUPACN-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NC(CCl)c2ccccc2)cnn1C
InChIInChI=1S/C14H16ClN3O/c1-10-12(9-16-18(10)2)14(19)17-13(8-15)11-6-4-3-5-7-11/h3-7,9,13H,8H2,1-2H3,(H,17,19)
InChIKeySAPMTZJIXZYXBJ-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.44
Rot. Bonds4

About N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide

N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 114300138) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide
PubChem CID114300138
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC NameN-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NC(CCl)c2ccccc2)cnn1C
InChIInChI=1S/C14H16ClN3O/c1-10-12(9-16-18(10)2)14(19)17-13(8-15)11-6-4-3-5-7-11/h3-7,9,13H,8H2,1-2H3,(H,17,19)
InChIKeySAPMTZJIXZYXBJ-UHFFFAOYSA-N
XLogP2.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.44
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

N-[(1R)-1-(4-methoxyphenyl)propyl]-1,5-dimethylpyrazole-4-carboxamide
CID 97310627
N-(2-chloro-1-phenylethyl)-3-hydroxy-2-methylbenzamide
CID 82830175
N-(2-chloro-1-phenylethyl)-2-ethylbenzamide
CID 114300081
N-(2-hydroxy-1-phenylethyl)-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide
CID 110001403
1,5-dimethyl-N-phenylpyrazole-4-carboxamide
CID 13031735
4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 120518942
2-chloro-N-(2-chloro-1-phenylethyl)-4-methylbenzamide
CID 106863896
N-(1-hydroxypropan-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 43419111
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 34464052
N-(2-chloro-1-phenylethyl)-2-methoxybenzamide
CID 114300240
N-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 114298281
N-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 114177902

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide (CID 114300138) is N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide is Cc1c(C(=O)NC(CCl)c2ccccc2)cnn1C.
What is the InChIKey of N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide?
The InChIKey is SAPMTZJIXZYXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-10-12(9-16-18(10)2)14(19)17-13(8-15)11-6-4-3-5-7-11/h3-7,9,13H,8H2,1-2H3,(H,17,19).
What are the key properties of N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide?
N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide has a molecular weight of 277.75 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 114300138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).