2-[(3-tert-butyl-1-methyl-4-pyridin-4-ylpyrazol-5-yl)amino]-5-ethylbenzoic acid

C22H26N4O2 — CID 69277759

IUPAC2-[(3-tert-butyl-1-methyl-4-pyridin-4-ylpyrazol-5-yl)amino]-5-ethylbenzoic acid
SMILESCCc1ccc(Nc2c(-c3ccncc3)c(C(C)(C)C)nn2C)c(C(=O)O)c1
InChIInChI=1S/C22H26N4O2/c1-6-14-7-8-17(16(13-14)21(27)28)24-20-18(15-9-11-23-12-10-15)19(22(2,3)4)25-26(20)5/h7-13,24H,6H2,1-5H3,(H,27,28)
InChIKeyMJWLSJLGYZTFMK-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.78
Rot. Bonds5

About 2-[(3-tert-butyl-1-methyl-4-pyridin-4-ylpyrazol-5-yl)amino]-5-ethylbenzoic acid

2-[(3-tert-butyl-1-methyl-4-pyridin-4-ylpyrazol-5-yl)amino]-5-ethylbenzoic acid (PubChem CID 69277759) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1-methyl-4-pyridin-4-ylpyrazol-5-yl)amino]-5-ethylbenzoic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-1-methyl-4-pyridin-4-ylpyrazol-5-yl)amino]-5-ethylbenzoic acid
PubChem CID69277759
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-[(3-tert-butyl-1-methyl-4-pyridin-4-ylpyrazol-5-yl)amino]-5-ethylbenzoic acid
SMILESCCc1ccc(Nc2c(-c3ccncc3)c(C(C)(C)C)nn2C)c(C(=O)O)c1
InChIInChI=1S/C22H26N4O2/c1-6-14-7-8-17(16(13-14)21(27)28)24-20-18(15-9-11-23-12-10-15)19(22(2,3)4)25-26(20)5/h7-13,24H,6H2,1-5H3,(H,27,28)
InChIKeyMJWLSJLGYZTFMK-UHFFFAOYSA-N
XLogP4.78
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1-methyl-4-pyridin-4-ylpyrazol-5-yl)amino]-5-ethylbenzoic acid?
The IUPAC name of 2-[(3-tert-butyl-1-methyl-4-pyridin-4-ylpyrazol-5-yl)amino]-5-ethylbenzoic acid (CID 69277759) is 2-[(3-tert-butyl-1-methyl-4-pyridin-4-ylpyrazol-5-yl)amino]-5-ethylbenzoic acid.
What is the SMILES notation for 2-[(3-tert-butyl-1-methyl-4-pyridin-4-ylpyrazol-5-yl)amino]-5-ethylbenzoic acid?
The canonical SMILES for 2-[(3-tert-butyl-1-methyl-4-pyridin-4-ylpyrazol-5-yl)amino]-5-ethylbenzoic acid is CCc1ccc(Nc2c(-c3ccncc3)c(C(C)(C)C)nn2C)c(C(=O)O)c1.
What is the InChIKey of 2-[(3-tert-butyl-1-methyl-4-pyridin-4-ylpyrazol-5-yl)amino]-5-ethylbenzoic acid?
The InChIKey is MJWLSJLGYZTFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-6-14-7-8-17(16(13-14)21(27)28)24-20-18(15-9-11-23-12-10-15)19(22(2,3)4)25-26(20)5/h7-13,24H,6H2,1-5H3,(H,27,28).
What are the key properties of 2-[(3-tert-butyl-1-methyl-4-pyridin-4-ylpyrazol-5-yl)amino]-5-ethylbenzoic acid?
2-[(3-tert-butyl-1-methyl-4-pyridin-4-ylpyrazol-5-yl)amino]-5-ethylbenzoic acid has a molecular weight of 378.48 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1-methyl-4-pyridin-4-ylpyrazol-5-yl)amino]-5-ethylbenzoic acid is sourced from PubChem (CID 69277759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).