3-[[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C15H16F3N3O3 — CID 154848746

IUPAC3-[[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(C(=O)Nc3cnn(CC(F)(F)F)c3C3CC3)(C1)C2
InChIInChI=1S/C15H16F3N3O3/c16-15(17,18)7-21-10(8-1-2-8)9(3-19-21)20-11(22)13-4-14(5-13,6-13)12(23)24/h3,8H,1-2,4-7H2,(H,20,22)(H,23,24)
InChIKeyWJRDUELIFVTJQY-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.52
Rot. Bonds5

About 3-[[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 154848746) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID154848746
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name3-[[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(C(=O)Nc3cnn(CC(F)(F)F)c3C3CC3)(C1)C2
InChIInChI=1S/C15H16F3N3O3/c16-15(17,18)7-21-10(8-1-2-8)9(3-19-21)20-11(22)13-4-14(5-13,6-13)12(23)24/h3,8H,1-2,4-7H2,(H,20,22)(H,23,24)
InChIKeyWJRDUELIFVTJQY-UHFFFAOYSA-N
XLogP2.52
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 154848746) is 3-[[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(O)C12CC(C(=O)Nc3cnn(CC(F)(F)F)c3C3CC3)(C1)C2.
What is the InChIKey of 3-[[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is WJRDUELIFVTJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c16-15(17,18)7-21-10(8-1-2-8)9(3-19-21)20-11(22)13-4-14(5-13,6-13)12(23)24/h3,8H,1-2,4-7H2,(H,20,22)(H,23,24).
What are the key properties of 3-[[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 343.31 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 154848746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).