1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid

C15H16F3N3O2 — CID 22905835

IUPAC1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCCCNc1c(-c2cccc(C(F)(F)F)c2)nn(C)c1C(=O)O
InChIInChI=1S/C15H16F3N3O2/c1-3-7-19-12-11(20-21(2)13(12)14(22)23)9-5-4-6-10(8-9)15(16,17)18/h4-6,8,19H,3,7H2,1-2H3,(H,22,23)
InChIKeyOJAZZQGKQWXCFG-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.63
Rot. Bonds5

About 1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid

1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid (PubChem CID 22905835) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
PubChem CID22905835
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCCCNc1c(-c2cccc(C(F)(F)F)c2)nn(C)c1C(=O)O
InChIInChI=1S/C15H16F3N3O2/c1-3-7-19-12-11(20-21(2)13(12)14(22)23)9-5-4-6-10(8-9)15(16,17)18/h4-6,8,19H,3,7H2,1-2H3,(H,22,23)
InChIKeyOJAZZQGKQWXCFG-UHFFFAOYSA-N
XLogP3.63
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid (CID 22905835) is 1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid is CCCNc1c(-c2cccc(C(F)(F)F)c2)nn(C)c1C(=O)O.
What is the InChIKey of 1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The InChIKey is OJAZZQGKQWXCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-3-7-19-12-11(20-21(2)13(12)14(22)23)9-5-4-6-10(8-9)15(16,17)18/h4-6,8,19H,3,7H2,1-2H3,(H,22,23).
What are the key properties of 1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid has a molecular weight of 327.31 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 22905835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).