N-[3-(3-chloropropyl)phenyl]-3-ethyl-1-methylpyrazole-4-carboxamide

C16H20ClN3O — CID 102811355

IUPACN-[3-(3-chloropropyl)phenyl]-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)Nc1cccc(CCCCl)c1
InChIInChI=1S/C16H20ClN3O/c1-3-15-14(11-20(2)19-15)16(21)18-13-8-4-6-12(10-13)7-5-9-17/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,18,21)
InChIKeyXVJXCHKZCZHQDC-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.41
Rot. Bonds6

About N-[3-(3-chloropropyl)phenyl]-3-ethyl-1-methylpyrazole-4-carboxamide

N-[3-(3-chloropropyl)phenyl]-3-ethyl-1-methylpyrazole-4-carboxamide (PubChem CID 102811355) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is N-[3-(3-chloropropyl)phenyl]-3-ethyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloropropyl)phenyl]-3-ethyl-1-methylpyrazole-4-carboxamide
PubChem CID102811355
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC NameN-[3-(3-chloropropyl)phenyl]-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)Nc1cccc(CCCCl)c1
InChIInChI=1S/C16H20ClN3O/c1-3-15-14(11-20(2)19-15)16(21)18-13-8-4-6-12(10-13)7-5-9-17/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,18,21)
InChIKeyXVJXCHKZCZHQDC-UHFFFAOYSA-N
XLogP3.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.41
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

3-ethyl-N-[3-(1-hydroxyethyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 102810895
2,5-dichloro-N-[3-(3-chloropropyl)phenyl]thiophene-3-carboxamide
CID 107966234
5-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-fluorobenzoic acid
CID 102810114
3-chloro-5-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]benzoic acid
CID 102810278
N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810778
N-(3-ethylphenyl)-2-methyl-1,2,4-triazole-3-carboxamide
CID 139481787
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474875
N-(2,3-dihydro-1H-indol-5-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810956
3-ethyl-1-methyl-N-phenylmethoxypyrazole-4-carboxamide
CID 103893398
5-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]pyridine-3-carboxylic acid
CID 102810182
N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811324
3-ethyl-N-(3-fluoro-2-iodophenyl)-1-methylpyrazole-4-carboxamide
CID 114258712

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloropropyl)phenyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(3-chloropropyl)phenyl]-3-ethyl-1-methylpyrazole-4-carboxamide (CID 102811355) is N-[3-(3-chloropropyl)phenyl]-3-ethyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(3-chloropropyl)phenyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(3-chloropropyl)phenyl]-3-ethyl-1-methylpyrazole-4-carboxamide is CCc1nn(C)cc1C(=O)Nc1cccc(CCCCl)c1.
What is the InChIKey of N-[3-(3-chloropropyl)phenyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The InChIKey is XVJXCHKZCZHQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-3-15-14(11-20(2)19-15)16(21)18-13-8-4-6-12(10-13)7-5-9-17/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,18,21).
What are the key properties of N-[3-(3-chloropropyl)phenyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
N-[3-(3-chloropropyl)phenyl]-3-ethyl-1-methylpyrazole-4-carboxamide has a molecular weight of 305.81 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloropropyl)phenyl]-3-ethyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 102811355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).