1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C10H13F3N2O2 — CID 61270535

IUPAC1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCC(CC)n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-3-6(4-2)15-8(10(11,12)13)7(5-14-15)9(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyFQRIVWWIFSBPHR-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.96
Rot. Bonds4

About 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 61270535) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID61270535
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCC(CC)n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-3-6(4-2)15-8(10(11,12)13)7(5-14-15)9(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyFQRIVWWIFSBPHR-UHFFFAOYSA-N
XLogP2.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 61270535) is 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCC(CC)n1ncc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is FQRIVWWIFSBPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-3-6(4-2)15-8(10(11,12)13)7(5-14-15)9(16)17/h5-6H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 250.22 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 61270535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).