3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid

C13H15N3O2 — CID 84615132

IUPAC3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid
SMILESCNCc1cn(-c2cccc(C(=O)O)c2)nc1C
InChIInChI=1S/C13H15N3O2/c1-9-11(7-14-2)8-16(15-9)12-5-3-4-10(6-12)13(17)18/h3-6,8,14H,7H2,1-2H3,(H,17,18)
InChIKeyYFFOLYHGZJBOCZ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.60
Rot. Bonds4

About 3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid

3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid (PubChem CID 84615132) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid
PubChem CID84615132
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid
SMILESCNCc1cn(-c2cccc(C(=O)O)c2)nc1C
InChIInChI=1S/C13H15N3O2/c1-9-11(7-14-2)8-16(15-9)12-5-3-4-10(6-12)13(17)18/h3-6,8,14H,7H2,1-2H3,(H,17,18)
InChIKeyYFFOLYHGZJBOCZ-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3,5-dichlorophenyl)-3-methylpyrazol-4-yl]-N-methylmethanamine
CID 84615124
N-methyl-1-[3-methyl-1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]methanamine
CID 84615184
N-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
CID 84615276
N-methyl-1-[3-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]methanamine
CID 84615161
N,N-diethyl-4-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]aniline
CID 84615113
3-(4-methylimidazol-1-yl)benzoic acid
CID 82512349
[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methanol
CID 84617796
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
2-[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]ethanol
CID 116817765
4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 120510085
(2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid
CID 99779368
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid (CID 84615132) is 3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid is CNCc1cn(-c2cccc(C(=O)O)c2)nc1C.
What is the InChIKey of 3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is YFFOLYHGZJBOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-11(7-14-2)8-16(15-9)12-5-3-4-10(6-12)13(17)18/h3-6,8,14H,7H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid?
3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(methylaminomethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 84615132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).