2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid

C27H28N4O3 — CID 69135936

IUPAC2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2cc(-c3cccc(OC(C)C)c3)nn2-c2c(C)cncc2C)c(C(=O)O)c1
InChIInChI=1S/C27H28N4O3/c1-16(2)34-21-8-6-7-20(12-21)24-13-25(29-23-10-9-17(3)11-22(23)27(32)33)31(30-24)26-18(4)14-28-15-19(26)5/h6-16,29H,1-5H3,(H,32,33)
InChIKeyLCDGGXYMGSBFHI-UHFFFAOYSA-N
MW456.55 g/mol
LogP6.09
Rot. Bonds7

About 2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid

2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid (PubChem CID 69135936) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
PubChem CID69135936
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2cc(-c3cccc(OC(C)C)c3)nn2-c2c(C)cncc2C)c(C(=O)O)c1
InChIInChI=1S/C27H28N4O3/c1-16(2)34-21-8-6-7-20(12-21)24-13-25(29-23-10-9-17(3)11-22(23)27(32)33)31(30-24)26-18(4)14-28-15-19(26)5/h6-16,29H,1-5H3,(H,32,33)
InChIKeyLCDGGXYMGSBFHI-UHFFFAOYSA-N
XLogP6.09
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid with MolForge

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Related Compounds

2-[[1-(3-chloro-5-methyl-4-pyridinyl)-3-(3-propan-2-ylphenyl)pyrazol-5-yl]amino]-5-fluorobenzoic acid
CID 71211806
5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69276897
2-methyl-3-oxo-6-(3-propan-2-yloxyphenyl)pyridazine-4-carboxylic acid
CID 82444253
2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
CID 71211734
5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69277760
2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
CID 154060064
2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
CID 71211665
5-methoxy-2-[[3-(4-methylphenyl)-1-pyridin-2-ylpyrazol-5-yl]amino]benzoic acid
CID 71211731
2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 10069159
2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 154060061
2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847512
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
CID 10785748

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid (CID 69135936) is 2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid is Cc1ccc(Nc2cc(-c3cccc(OC(C)C)c3)nn2-c2c(C)cncc2C)c(C(=O)O)c1.
What is the InChIKey of 2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The InChIKey is LCDGGXYMGSBFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-16(2)34-21-8-6-7-20(12-21)24-13-25(29-23-10-9-17(3)11-22(23)27(32)33)31(30-24)26-18(4)14-28-15-19(26)5/h6-16,29H,1-5H3,(H,32,33).
What are the key properties of 2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid has a molecular weight of 456.55 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 69135936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).