N-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide

C15H18ClN3O — CID 63393118

IUPACN-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide
SMILESCCCN(CCCl)C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H18ClN3O/c1-2-9-18(10-8-16)15(20)13-11-17-19(12-13)14-6-4-3-5-7-14/h3-7,11-12H,2,8-10H2,1H3
InChIKeyHWYJKSKUSLSCMC-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.96
Rot. Bonds6

About N-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide

N-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide (PubChem CID 63393118) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide
PubChem CID63393118
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC NameN-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide
SMILESCCCN(CCCl)C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H18ClN3O/c1-2-9-18(10-8-16)15(20)13-11-17-19(12-13)14-6-4-3-5-7-14/h3-7,11-12H,2,8-10H2,1H3
InChIKeyHWYJKSKUSLSCMC-UHFFFAOYSA-N
XLogP2.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-N-ethyl-1-phenylpyrazole-4-carboxamide
CID 61348348
2-[ethyl-(1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 61022217
N-ethyl-N-(3-hydroxypropyl)-1-phenylpyrazole-4-carboxamide
CID 115771673
N,N-dimethyl-1-phenylpyrazole-4-carboxamide
CID 22103774
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-phenyl-N-propylpyrazole-4-carboxamide
CID 27773162
ethyl 2-[ethyl-(1-phenylpyrazole-4-carbonyl)amino]acetate
CID 78901864
2-[2-methoxyethyl-(1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 119189506
4-[methyl-(1-phenylpyrazole-4-carbonyl)amino]butanoic acid
CID 43090429
N-(2-bromoethyl)-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide
CID 80665367
2-[4-(dipropylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19621949
N-ethyl-N-[(3-fluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 18116117

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide?
The IUPAC name of N-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide (CID 63393118) is N-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide is CCCN(CCCl)C(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of N-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide?
The InChIKey is HWYJKSKUSLSCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-2-9-18(10-8-16)15(20)13-11-17-19(12-13)14-6-4-3-5-7-14/h3-7,11-12H,2,8-10H2,1H3.
What are the key properties of N-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide?
N-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide has a molecular weight of 291.78 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-1-phenyl-N-propylpyrazole-4-carboxamide is sourced from PubChem (CID 63393118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).