N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide

C12H12ClN3O — CID 107233397

IUPACN-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1ccc(CCl)cc1)c1ccn[nH]1
InChIInChI=1S/C12H12ClN3O/c13-7-9-1-3-10(4-2-9)8-14-12(17)11-5-6-15-16-11/h1-6H,7-8H2,(H,14,17)(H,15,16)
InChIKeyZUDSSUPLJDZCQZ-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.08
Rot. Bonds4

About N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide

N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 107233397) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID107233397
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1ccc(CCl)cc1)c1ccn[nH]1
InChIInChI=1S/C12H12ClN3O/c13-7-9-1-3-10(4-2-9)8-14-12(17)11-5-6-15-16-11/h1-6H,7-8H2,(H,14,17)(H,15,16)
InChIKeyZUDSSUPLJDZCQZ-UHFFFAOYSA-N
XLogP2.08
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.08
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-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 63080309
N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 60967720
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 60508500
N-(2H-triazol-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 130942246
N-[3-(chloromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 114293227
4-(chloromethyl)-N-(1H-pyrazol-5-yl)benzamide
CID 61394435
N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 47233638
4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride
CID 63084257
4-bromo-N-[[4-(chloromethyl)phenyl]methyl]benzamide
CID 107233417
N-[(4-bromothiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
CID 47250390
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide
CID 114757910
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1H-pyrazole-5-carboxylate
CID 46428827

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide (CID 107233397) is N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide is O=C(NCc1ccc(CCl)cc1)c1ccn[nH]1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is ZUDSSUPLJDZCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c13-7-9-1-3-10(4-2-9)8-14-12(17)11-5-6-15-16-11/h1-6H,7-8H2,(H,14,17)(H,15,16).
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 249.70 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 107233397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).