4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid

C14H16ClN3O2 — CID 137427954

IUPAC4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid
SMILESCCCCc1cc(N)n(-c2ccc(C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C14H16ClN3O2/c1-2-3-4-9-7-13(16)18(17-9)10-5-6-11(14(19)20)12(15)8-10/h5-8H,2-4,16H2,1H3,(H,19,20)
InChIKeyXWWQLJPAXAZOGC-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.15
Rot. Bonds5

About 4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid

4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid (PubChem CID 137427954) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid
PubChem CID137427954
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid
SMILESCCCCc1cc(N)n(-c2ccc(C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C14H16ClN3O2/c1-2-3-4-9-7-13(16)18(17-9)10-5-6-11(14(19)20)12(15)8-10/h5-8H,2-4,16H2,1H3,(H,19,20)
InChIKeyXWWQLJPAXAZOGC-UHFFFAOYSA-N
XLogP3.15
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate
CID 143256280
3-butyl-1-(4-fluorophenyl)pyrazol-5-amine
CID 82082766
2-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]acetamide
CID 143256407
3-heptyl-1-phenylpyrazol-5-amine
CID 43336725
1-(4-chlorophenyl)-3-propylpyrazol-5-amine
CID 82083521
N-[5-(5-amino-3-butylpyrazol-1-yl)-2-ethylphenyl]-2,2,2-trifluoro-N-methylacetamide
CID 143256225
ethyl 3-[3-(5-amino-3-butylpyrazol-1-yl)phenyl]-2-methylpropanoate
CID 143176977
3-butyl-1-pyridin-3-ylpyrazol-5-amine
CID 174520320
8-(5-amino-3-butylpyrazol-1-yl)-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 143256679
2-chloro-4-tributylstannylbenzoic acid
CID 177426097
1-(4-tert-butylphenyl)-3-propylpyrazol-5-amine
CID 82089365
1-(3-bromo-4-methylphenyl)-3-propylpyrazol-5-amine
CID 82094414

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid?
The IUPAC name of 4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid (CID 137427954) is 4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid.
What is the SMILES notation for 4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid?
The canonical SMILES for 4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid is CCCCc1cc(N)n(-c2ccc(C(=O)O)c(Cl)c2)n1.
What is the InChIKey of 4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid?
The InChIKey is XWWQLJPAXAZOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-2-3-4-9-7-13(16)18(17-9)10-5-6-11(14(19)20)12(15)8-10/h5-8H,2-4,16H2,1H3,(H,19,20).
What are the key properties of 4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid?
4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid has a molecular weight of 293.75 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-3-butylpyrazol-1-yl)-2-chlorobenzoic acid is sourced from PubChem (CID 137427954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).