5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid

C16H21N3O2 — CID 82361852

IUPAC5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid
SMILESCCCCc1cc(C(=O)O)nn1-c1ccc(N(C)C)cc1
InChIInChI=1S/C16H21N3O2/c1-4-5-6-14-11-15(16(20)21)17-19(14)13-9-7-12(8-10-13)18(2)3/h7-11H,4-6H2,1-3H3,(H,20,21)
InChIKeyAAWOWXWNKQMLGZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.98
Rot. Bonds6

About 5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid

5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid (PubChem CID 82361852) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid
PubChem CID82361852
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid
SMILESCCCCc1cc(C(=O)O)nn1-c1ccc(N(C)C)cc1
InChIInChI=1S/C16H21N3O2/c1-4-5-6-14-11-15(16(20)21)17-19(14)13-9-7-12(8-10-13)18(2)3/h7-11H,4-6H2,1-3H3,(H,20,21)
InChIKeyAAWOWXWNKQMLGZ-UHFFFAOYSA-N
XLogP2.98
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxycarbonylphenyl)-5-propylpyrazole-3-carboxylic acid
CID 82361807
ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate
CID 141430233
1-(4-hydroxyphenyl)-5-(methoxymethyl)pyrazole-3-carboxylic acid
CID 82362040
5-amino-1-(4-ethylphenyl)pyrazole-3-carboxylic acid
CID 82115800
1-(4-fluorophenyl)-5-(methoxymethyl)pyrazole-3-carboxylic acid
CID 82362057
4-(3-butyl-1,2,4-triazol-1-yl)-N,N-dimethylaniline
CID 141055076
1-(3,4-dimethylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82093379
5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid
CID 66958663
1-(2-methoxyphenyl)-5-propylpyrazole-3-carboxylic acid
CID 82361800
5-amino-1-(4-carboxyphenyl)pyrazole-3-carboxylic acid
CID 82589309
5-amino-N-butyl-1-(4-fluorophenyl)-N-methylpyrazole-3-carboxamide
CID 82188861
5-methyl-1-(4-propoxycarbonylphenyl)pyrazole-3-carboxylic acid
CID 82361649

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid (CID 82361852) is 5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid is CCCCc1cc(C(=O)O)nn1-c1ccc(N(C)C)cc1.
What is the InChIKey of 5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is AAWOWXWNKQMLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-5-6-14-11-15(16(20)21)17-19(14)13-9-7-12(8-10-13)18(2)3/h7-11H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid?
5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 82361852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).