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

C27H25N5O3 — CID 67173495

IUPAC2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxy-3-methylbenzoic acid
SMILESCOc1cc(C)c(Nc2c(-c3ccc4[nH]ncc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C27H25N5O3/c1-15-7-5-6-8-23(15)32-26(29-25-16(2)11-20(35-4)13-21(25)27(33)34)24(17(3)31-32)18-9-10-22-19(12-18)14-28-30-22/h5-14,29H,1-4H3,(H,28,30)(H,33,34)
InChIKeyQNABUCTVLMKSTN-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.79
Rot. Bonds6

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

2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxy-3-methylbenzoic acid (PubChem CID 67173495) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxy-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxy-3-methylbenzoic acid
PubChem CID67173495
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxy-3-methylbenzoic acid
SMILESCOc1cc(C)c(Nc2c(-c3ccc4[nH]ncc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C27H25N5O3/c1-15-7-5-6-8-23(15)32-26(29-25-16(2)11-20(35-4)13-21(25)27(33)34)24(17(3)31-32)18-9-10-22-19(12-18)14-28-30-22/h5-14,29H,1-4H3,(H,28,30)(H,33,34)
InChIKeyQNABUCTVLMKSTN-UHFFFAOYSA-N
XLogP5.79
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-methoxy-3-methylbenzoic acid?
The IUPAC name of 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxy-3-methylbenzoic acid (CID 67173495) is 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxy-3-methylbenzoic acid.
What is the SMILES notation for 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxy-3-methylbenzoic acid?
The canonical SMILES for 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxy-3-methylbenzoic acid is COc1cc(C)c(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-methoxy-3-methylbenzoic acid?
The InChIKey is QNABUCTVLMKSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-15-7-5-6-8-23(15)32-26(29-25-16(2)11-20(35-4)13-21(25)27(33)34)24(17(3)31-32)18-9-10-22-19(12-18)14-28-30-22/h5-14,29H,1-4H3,(H,28,30)(H,33,34).
What are the key properties of 2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxy-3-methylbenzoic acid?
2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxy-3-methylbenzoic acid has a molecular weight of 467.53 g/mol, XLogP of 5.79, 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-methoxy-3-methylbenzoic acid is sourced from PubChem (CID 67173495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).