3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid

C14H16ClN3O2 — CID 115991762

IUPAC3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
SMILESCCc1nn(C)cc1CNc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H16ClN3O2/c1-3-12-10(8-18(2)17-12)7-16-13-5-4-9(14(19)20)6-11(13)15/h4-6,8,16H,3,7H2,1-2H3,(H,19,20)
InChIKeyPZKAMIKYLCRHSY-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.95
Rot. Bonds5

About 3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid

3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid (PubChem CID 115991762) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
PubChem CID115991762
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
SMILESCCc1nn(C)cc1CNc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H16ClN3O2/c1-3-12-10(8-18(2)17-12)7-16-13-5-4-9(14(19)20)6-11(13)15/h4-6,8,16H,3,7H2,1-2H3,(H,19,20)
InChIKeyPZKAMIKYLCRHSY-UHFFFAOYSA-N
XLogP2.95
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
CID 115991752
4-chloro-3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzamide
CID 115989561
4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 112668861
1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone
CID 133444954
3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 102823300
5-chloro-6-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]pyridine-3-carboxamide
CID 133444908
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-2,6-dimethylpyridine-3-carboxylic acid
CID 115991759
4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 107788039
3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 112669866
5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 112668216
N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 107808537
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,4-dimethoxyaniline
CID 115885486

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid (CID 115991762) is 3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid is CCc1nn(C)cc1CNc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid?
The InChIKey is PZKAMIKYLCRHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-3-12-10(8-18(2)17-12)7-16-13-5-4-9(14(19)20)6-11(13)15/h4-6,8,16H,3,7H2,1-2H3,(H,19,20).
What are the key properties of 3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid?
3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid has a molecular weight of 293.75 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 115991762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).