2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid

C15H18ClN3O2 — CID 166267775

IUPAC2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid
SMILESCC(C)Cn1nccc1CNc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C15H18ClN3O2/c1-10(2)9-19-12(5-6-18-19)8-17-11-3-4-14(16)13(7-11)15(20)21/h3-7,10,17H,8-9H2,1-2H3,(H,20,21)
InChIKeyWIFLBSUCAUBMMM-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.50
Rot. Bonds6

About 2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid

2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid (PubChem CID 166267775) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid
PubChem CID166267775
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid
SMILESCC(C)Cn1nccc1CNc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C15H18ClN3O2/c1-10(2)9-19-12(5-6-18-19)8-17-11-3-4-14(16)13(7-11)15(20)21/h3-7,10,17H,8-9H2,1-2H3,(H,20,21)
InChIKeyWIFLBSUCAUBMMM-UHFFFAOYSA-N
XLogP3.50
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid (CID 166267775) is 2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid is CC(C)Cn1nccc1CNc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid?
The InChIKey is WIFLBSUCAUBMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-10(2)9-19-12(5-6-18-19)8-17-11-3-4-14(16)13(7-11)15(20)21/h3-7,10,17H,8-9H2,1-2H3,(H,20,21).
What are the key properties of 2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid?
2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid has a molecular weight of 307.78 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid is sourced from PubChem (CID 166267775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).