5-(1-cyclopropyl-2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid

C9H9F3N2O2 — CID 155271724

IUPAC5-(1-cyclopropyl-2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1C(C1CC1)C(F)(F)F
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)6(4-1-2-4)7-5(8(15)16)3-13-14-7/h3-4,6H,1-2H2,(H,13,14)(H,15,16)
InChIKeyKVVHYUOLXBUFQM-UHFFFAOYSA-N
MW234.18 g/mol
LogP2.16
Rot. Bonds3

About 5-(1-cyclopropyl-2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid

5-(1-cyclopropyl-2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 155271724) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 5-(1-cyclopropyl-2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-cyclopropyl-2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid
PubChem CID155271724
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name5-(1-cyclopropyl-2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1C(C1CC1)C(F)(F)F
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)6(4-1-2-4)7-5(8(15)16)3-13-14-7/h3-4,6H,1-2H2,(H,13,14)(H,15,16)
InChIKeyKVVHYUOLXBUFQM-UHFFFAOYSA-N
XLogP2.16
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclopropyl-2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(1-cyclopropyl-2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid (CID 155271724) is 5-(1-cyclopropyl-2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-cyclopropyl-2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(1-cyclopropyl-2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1C(C1CC1)C(F)(F)F.
What is the InChIKey of 5-(1-cyclopropyl-2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is KVVHYUOLXBUFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c10-9(11,12)6(4-1-2-4)7-5(8(15)16)3-13-14-7/h3-4,6H,1-2H2,(H,13,14)(H,15,16).
What are the key properties of 5-(1-cyclopropyl-2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid?
5-(1-cyclopropyl-2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 234.18 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclopropyl-2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 155271724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).