2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid

C13H15N3O3 — CID 114256023

IUPAC2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid
SMILESCOc1cc(Nc2cc(C)ccc2C(=O)O)nn1C
InChIInChI=1S/C13H15N3O3/c1-8-4-5-9(13(17)18)10(6-8)14-11-7-12(19-3)16(2)15-11/h4-7H,1-3H3,(H,14,15)(H,17,18)
InChIKeyIEUIYVPCDPRKSZ-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.18
Rot. Bonds4

About 2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid

2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid (PubChem CID 114256023) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid
PubChem CID114256023
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid
SMILESCOc1cc(Nc2cc(C)ccc2C(=O)O)nn1C
InChIInChI=1S/C13H15N3O3/c1-8-4-5-9(13(17)18)10(6-8)14-11-7-12(19-3)16(2)15-11/h4-7H,1-3H3,(H,14,15)(H,17,18)
InChIKeyIEUIYVPCDPRKSZ-UHFFFAOYSA-N
XLogP2.18
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-[(5-methoxy-1-methylpyrazol-3-yl)amino]pyridine-3-carboxylic acid
CID 114256022
4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid
CID 62710762
2-(butan-2-ylamino)-N-(5-methoxy-1-methylpyrazol-3-yl)acetamide
CID 114255909
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid
CID 104724463
4-amino-N-(5-methoxy-1-methylpyrazol-3-yl)benzamide
CID 114255282
2-[3-(dimethylamino)-4-methylanilino]-4-methylbenzoic acid
CID 115378090
4-methyl-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 62709432
4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
CID 62710632
2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194892
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid
CID 114165013
2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid
CID 69276840
(2S)-2-amino-N-(5-methoxy-1-methylpyrazol-3-yl)-3-methylpentanamide
CID 114255933

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid?
The IUPAC name of 2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid (CID 114256023) is 2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid?
The canonical SMILES for 2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid is COc1cc(Nc2cc(C)ccc2C(=O)O)nn1C.
What is the InChIKey of 2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid?
The InChIKey is IEUIYVPCDPRKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-4-5-9(13(17)18)10(6-8)14-11-7-12(19-3)16(2)15-11/h4-7H,1-3H3,(H,14,15)(H,17,18).
What are the key properties of 2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid?
2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-1-methylpyrazol-3-yl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 114256023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).