N-[4-(chloromethyl)phenyl]-5-methoxy-1-methylpyrazole-3-carboxamide

C13H14ClN3O2 — CID 114255172

IUPACN-[4-(chloromethyl)phenyl]-5-methoxy-1-methylpyrazole-3-carboxamide
SMILESCOc1cc(C(=O)Nc2ccc(CCl)cc2)nn1C
InChIInChI=1S/C13H14ClN3O2/c1-17-12(19-2)7-11(16-17)13(18)15-10-5-3-9(8-14)4-6-10/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeySLGRKYDURBZFMZ-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.42
Rot. Bonds4

About N-[4-(chloromethyl)phenyl]-5-methoxy-1-methylpyrazole-3-carboxamide

N-[4-(chloromethyl)phenyl]-5-methoxy-1-methylpyrazole-3-carboxamide (PubChem CID 114255172) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is N-[4-(chloromethyl)phenyl]-5-methoxy-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)phenyl]-5-methoxy-1-methylpyrazole-3-carboxamide
PubChem CID114255172
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC NameN-[4-(chloromethyl)phenyl]-5-methoxy-1-methylpyrazole-3-carboxamide
SMILESCOc1cc(C(=O)Nc2ccc(CCl)cc2)nn1C
InChIInChI=1S/C13H14ClN3O2/c1-17-12(19-2)7-11(16-17)13(18)15-10-5-3-9(8-14)4-6-10/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeySLGRKYDURBZFMZ-UHFFFAOYSA-N
XLogP2.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-carbamoyl-5-methoxy-1-methylpyrazole-3-carboxamide
CID 130497434
1-methyl-3-N,5-N-bis(4-methylphenyl)pyrazole-3,5-dicarboxamide
CID 679026
5-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110674172
methyl 3-[(4-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 5303442
N-[4-(chloromethyl)phenyl]-3-hydroxy-4-methoxybenzamide
CID 114299769
N-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]-5-methoxy-1-methylpyrazole-3-carboxamide
CID 95755260
N-(2-amino-2-cyclopropylethyl)-5-methoxy-1-methylpyrazole-3-carboxamide
CID 114255131
N-(5-amino-5-sulfanylidenepentyl)-5-methoxy-1-methylpyrazole-3-carboxamide
CID 114255059
N-[4-(chloromethyl)phenyl]-4-fluoro-3-methoxybenzamide
CID 114299823
N-(4-tert-butylphenyl)-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 73213311
N-[4-(chloromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 114299970
4-[(1,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid
CID 113263077

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)phenyl]-5-methoxy-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(chloromethyl)phenyl]-5-methoxy-1-methylpyrazole-3-carboxamide (CID 114255172) is N-[4-(chloromethyl)phenyl]-5-methoxy-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)phenyl]-5-methoxy-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)phenyl]-5-methoxy-1-methylpyrazole-3-carboxamide is COc1cc(C(=O)Nc2ccc(CCl)cc2)nn1C.
What is the InChIKey of N-[4-(chloromethyl)phenyl]-5-methoxy-1-methylpyrazole-3-carboxamide?
The InChIKey is SLGRKYDURBZFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-17-12(19-2)7-11(16-17)13(18)15-10-5-3-9(8-14)4-6-10/h3-7H,8H2,1-2H3,(H,15,18).
What are the key properties of N-[4-(chloromethyl)phenyl]-5-methoxy-1-methylpyrazole-3-carboxamide?
N-[4-(chloromethyl)phenyl]-5-methoxy-1-methylpyrazole-3-carboxamide has a molecular weight of 279.73 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)phenyl]-5-methoxy-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 114255172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).