2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

C26H23N5O3 — CID 46175998

IUPAC2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc4[nH]ncc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C26H23N5O3/c1-15-6-4-5-7-23(15)31-25(28-22-11-9-19(34-3)13-20(22)26(32)33)24(16(2)30-31)17-8-10-21-18(12-17)14-27-29-21/h4-14,28H,1-3H3,(H,27,29)(H,32,33)
InChIKeyYPKKYRGZMHMKSN-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.48
Rot. Bonds6

About 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 46175998) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID46175998
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc4[nH]ncc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C26H23N5O3/c1-15-6-4-5-7-23(15)31-25(28-22-11-9-19(34-3)13-20(22)26(32)33)24(16(2)30-31)17-8-10-21-18(12-17)14-27-29-21/h4-14,28H,1-3H3,(H,27,29)(H,32,33)
InChIKeyYPKKYRGZMHMKSN-UHFFFAOYSA-N
XLogP5.48
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_G(1)', 'substructure': 'N/A'}

Analyze 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxy-3-methylbenzoic acid
CID 67173495
5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid
CID 46175252
5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid
CID 59649790
2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649844
2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649771
2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 154060049
5-methoxy-2-[(3-methyl-1,4-diphenylpyrazol-5-yl)amino]benzoic acid
CID 69276977
2-[[4-(4-acetyl-5-methoxy-1,3-thiazol-2-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649874
2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 46176000
2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 46175738
2-[[4-(4-cyanothiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 69309471
2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649806

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 46175998) is 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is COc1ccc(Nc2c(-c3ccc4[nH]ncc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1.
What is the InChIKey of 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is YPKKYRGZMHMKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-15-6-4-5-7-23(15)31-25(28-22-11-9-19(34-3)13-20(22)26(32)33)24(16(2)30-31)17-8-10-21-18(12-17)14-27-29-21/h4-14,28H,1-3H3,(H,27,29)(H,32,33).
What are the key properties of 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 453.50 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 46175998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).