N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide

C12H12ClN3O — CID 40560911

IUPACN-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12ClN3O/c1-16-7-6-11(15-16)12(17)14-8-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3,(H,14,17)
InChIKeyCMNZPYQJLDJXML-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.00
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide (PubChem CID 40560911) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
PubChem CID40560911
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC NameN-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12ClN3O/c1-16-7-6-11(15-16)12(17)14-8-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3,(H,14,17)
InChIKeyCMNZPYQJLDJXML-UHFFFAOYSA-N
XLogP2.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103121252
N-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 103116186
1-methyl-N-[[4-[(oxolane-3-carbonylamino)methyl]phenyl]methyl]pyrazole-3-carboxamide
CID 146148732
1-[(4-chlorophenyl)methyl]-3-[4-(1-methylpyrazol-3-yl)phenyl]urea
CID 156824810
N-(1H-imidazol-5-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 103725235
N-[(2S)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide
CID 103884663
N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide
CID 103122874
N-(2-amino-2-sulfanylideneethyl)-1-methylpyrazole-3-carboxamide
CID 103117884
5-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]pyridine-2-carboxamide
CID 107231717
N-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylamino]pyrazine-2-carboxamide
CID 109281984
N-[(4-chlorophenyl)methyl]-5-methyl-1,2-thiazole-3-carboxamide
CID 84576591
N-[(4-chlorophenyl)methyl]-6-(diethylamino)pyridazine-3-carboxamide
CID 109119900

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide (CID 40560911) is N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)NCc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is CMNZPYQJLDJXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-16-7-6-11(15-16)12(17)14-8-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3,(H,14,17).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 249.70 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 40560911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).