3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid

C15H18ClN3O2 — CID 114541167

IUPAC3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid
SMILESCc1cc(C)n(CCCNc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C15H18ClN3O2/c1-10-8-11(2)19(18-10)7-3-6-17-14-5-4-12(15(20)21)9-13(14)16/h4-5,8-9,17H,3,6-7H2,1-2H3,(H,20,21)
InChIKeyVMVWMWKNGGNJLQ-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.35
Rot. Bonds6

About 3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid

3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid (PubChem CID 114541167) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid
PubChem CID114541167
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid
SMILESCc1cc(C)n(CCCNc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C15H18ClN3O2/c1-10-8-11(2)19(18-10)7-3-6-17-14-5-4-12(15(20)21)9-13(14)16/h4-5,8-9,17H,3,6-7H2,1-2H3,(H,20,21)
InChIKeyVMVWMWKNGGNJLQ-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid
CID 114537305
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyridine-4-carboxylic acid
CID 115576441
3,4-dichloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 30954663
3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 80686013
4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyridine-3-carboxylic acid
CID 114537300
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
3-bromo-4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 103841414
4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyridine-2-carboxylic acid
CID 114537284
5-amino-2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 115597258
5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline
CID 114537549
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile
CID 115574138
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopyridine-3-carboxylic acid
CID 114539880

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid (CID 114541167) is 3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid is Cc1cc(C)n(CCCNc2ccc(C(=O)O)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid?
The InChIKey is VMVWMWKNGGNJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-10-8-11(2)19(18-10)7-3-6-17-14-5-4-12(15(20)21)9-13(14)16/h4-5,8-9,17H,3,6-7H2,1-2H3,(H,20,21).
What are the key properties of 3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid?
3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid has a molecular weight of 307.78 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid is sourced from PubChem (CID 114541167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).