5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid

C13H14ClN3O2 — CID 63757585

IUPAC5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NCc2cccc(Cl)c2)c1C(=O)O
InChIInChI=1S/C13H14ClN3O2/c1-8-11(13(18)19)12(17(2)16-8)15-7-9-4-3-5-10(14)6-9/h3-6,15H,7H2,1-2H3,(H,18,19)
InChIKeyLAIRXAKQCXZOPG-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.69
Rot. Bonds4

About 5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid

5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 63757585) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID63757585
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NCc2cccc(Cl)c2)c1C(=O)O
InChIInChI=1S/C13H14ClN3O2/c1-8-11(13(18)19)12(17(2)16-8)15-7-9-4-3-5-10(14)6-9/h3-6,15H,7H2,1-2H3,(H,18,19)
InChIKeyLAIRXAKQCXZOPG-UHFFFAOYSA-N
XLogP2.69
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-N-[(3-chlorophenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine
CID 62537746
ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate
CID 852512
5-[(3-chlorophenyl)methylamino]-6-methylpyridine-2-carboxylic acid
CID 12640232
3-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid
CID 63757309
1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9209843
5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756519
5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
CID 55241539
1,3-dimethyl-5-(1,2,4-oxadiazol-3-ylmethylamino)pyrazole-4-carboxylic acid
CID 106409581
5-N-[(3-chlorophenyl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66029512
N-[(3-chlorophenyl)methyl]-1,5-dimethylpyrazol-4-amine
CID 115899747
N-[(3-chlorophenyl)methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 46514405
1,3-dimethyl-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]pyrazole-4-carboxylic acid
CID 63757598

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid (CID 63757585) is 5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(NCc2cccc(Cl)c2)c1C(=O)O.
What is the InChIKey of 5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is LAIRXAKQCXZOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-8-11(13(18)19)12(17(2)16-8)15-7-9-4-3-5-10(14)6-9/h3-6,15H,7H2,1-2H3,(H,18,19).
What are the key properties of 5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 279.73 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63757585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).