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

C19H19ClN4O2 — CID 71211723

IUPAC2-[(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid
SMILESCC(C)(C)c1cc(Nc2ccc(Cl)cc2C(=O)O)n(-c2ccncc2)n1
InChIInChI=1S/C19H19ClN4O2/c1-19(2,3)16-11-17(24(23-16)13-6-8-21-9-7-13)22-15-5-4-12(20)10-14(15)18(25)26/h4-11,22H,1-3H3,(H,25,26)
InChIKeyLEBOCPBNSNDCGS-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.66
Rot. Bonds4

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

2-[(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid (PubChem CID 71211723) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid
PubChem CID71211723
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name2-[(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid
SMILESCC(C)(C)c1cc(Nc2ccc(Cl)cc2C(=O)O)n(-c2ccncc2)n1
InChIInChI=1S/C19H19ClN4O2/c1-19(2,3)16-11-17(24(23-16)13-6-8-21-9-7-13)22-15-5-4-12(20)10-14(15)18(25)26/h4-11,22H,1-3H3,(H,25,26)
InChIKeyLEBOCPBNSNDCGS-UHFFFAOYSA-N
XLogP4.66
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid
CID 69276840
2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-5-methoxybenzamide
CID 91314115
2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 10069159
2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69276574
2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid
CID 69277054
2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 10409368
5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid
CID 5227802
(2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide
CID 6548930
2-(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)sulfanylacetic acid
CID 62409907
N-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-2-(methylamino)acetamide
CID 119733627
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3-dichlorobenzamide
CID 46088066
(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 2473791

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid (CID 71211723) is 2-[(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid is CC(C)(C)c1cc(Nc2ccc(Cl)cc2C(=O)O)n(-c2ccncc2)n1.
What is the InChIKey of 2-[(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid?
The InChIKey is LEBOCPBNSNDCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-19(2,3)16-11-17(24(23-16)13-6-8-21-9-7-13)22-15-5-4-12(20)10-14(15)18(25)26/h4-11,22H,1-3H3,(H,25,26).
What are the key properties of 2-[(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid?
2-[(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid has a molecular weight of 370.84 g/mol, XLogP of 4.66, 4 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-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid is sourced from PubChem (CID 71211723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).