2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid

C12H13N3O2 — CID 43737364

IUPAC2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid
SMILESCc1c(NCc2ccn[nH]2)cccc1C(=O)O
InChIInChI=1S/C12H13N3O2/c1-8-10(12(16)17)3-2-4-11(8)13-7-9-5-6-14-15-9/h2-6,13H,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyGPGYHBQXOLHKJY-UHFFFAOYSA-N
MW231.26 g/mol
LogP2.03
Rot. Bonds4

About 2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid

2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid (PubChem CID 43737364) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid
PubChem CID43737364
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid
SMILESCc1c(NCc2ccn[nH]2)cccc1C(=O)O
InChIInChI=1S/C12H13N3O2/c1-8-10(12(16)17)3-2-4-11(8)13-7-9-5-6-14-15-9/h2-6,13H,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyGPGYHBQXOLHKJY-UHFFFAOYSA-N
XLogP2.03
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(1H-pyrazole-5-carbonylamino)benzoic acid
CID 60778421
3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid
CID 19624663
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
CID 64578617
3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
CID 106528386
2-methyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]benzoic acid
CID 167947679
3-[(5-hydroxy-2-pyridinyl)methylamino]-2-methylbenzoic acid
CID 79784003
2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
CID 17058216
2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid
CID 66116637
3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid
CID 43737265
2-methyl-3-(pentylamino)benzoic acid
CID 43737202
N-ethyl-N-[[2-(1H-pyrazol-5-ylmethylamino)phenyl]methyl]acetamide
CID 71968112

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid?
The IUPAC name of 2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid (CID 43737364) is 2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid.
What is the SMILES notation for 2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid?
The canonical SMILES for 2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid is Cc1c(NCc2ccn[nH]2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid?
The InChIKey is GPGYHBQXOLHKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-10(12(16)17)3-2-4-11(8)13-7-9-5-6-14-15-9/h2-6,13H,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid?
2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid has a molecular weight of 231.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid is sourced from PubChem (CID 43737364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).