4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid

C13H15N3O2 — CID 19624653

IUPAC4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1ccnn1C
InChIInChI=1S/C13H15N3O2/c1-9-3-4-10(13(17)18)7-12(9)14-8-11-5-6-15-16(11)2/h3-7,14H,8H2,1-2H3,(H,17,18)
InChIKeyYRLQHSOLNLENRK-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.04
Rot. Bonds4

About 4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid

4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid (PubChem CID 19624653) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid
PubChem CID19624653
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1ccnn1C
InChIInChI=1S/C13H15N3O2/c1-9-3-4-10(13(17)18)7-12(9)14-8-11-5-6-15-16(11)2/h3-7,14H,8H2,1-2H3,(H,17,18)
InChIKeyYRLQHSOLNLENRK-UHFFFAOYSA-N
XLogP2.04
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[(2-propylpyrazol-3-yl)methylamino]benzoic acid
CID 114555287
2,5-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663220
5-chloro-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663113
methyl 3-methyl-4-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43730605
3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid
CID 103429066
N-(5-chloro-2-methylphenyl)-2-[(2-methylpyrazol-3-yl)methylamino]acetamide
CID 63302325
3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
3-methyl-4-(methylamino)-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 63303526
3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid
CID 17058313
2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]benzoic acid
CID 19624610
2-[2-(2-methylpyrazol-3-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 103007459

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid (CID 19624653) is 4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid is Cc1ccc(C(=O)O)cc1NCc1ccnn1C.
What is the InChIKey of 4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid?
The InChIKey is YRLQHSOLNLENRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-3-4-10(13(17)18)7-12(9)14-8-11-5-6-15-16(11)2/h3-7,14H,8H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid?
4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 19624653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).