[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone

C12H11F3N2O2S — CID 2986826

IUPAC[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1N=C(C2CC2)CC1(O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O2S/c13-12(14,15)11(19)6-8(7-3-4-7)16-17(11)10(18)9-2-1-5-20-9/h1-2,5,7,19H,3-4,6H2
InChIKeyWPBQCJUMRDCJRF-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.61
Rot. Bonds2

About [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone

[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 2986826) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone
PubChem CID2986826
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Name[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1N=C(C2CC2)CC1(O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O2S/c13-12(14,15)11(19)6-8(7-3-4-7)16-17(11)10(18)9-2-1-5-20-9/h1-2,5,7,19H,3-4,6H2
InChIKeyWPBQCJUMRDCJRF-UHFFFAOYSA-N
XLogP2.61
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone (CID 2986826) is [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1N=C(C2CC2)CC1(O)C(F)(F)F.
What is the InChIKey of [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is WPBQCJUMRDCJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c13-12(14,15)11(19)6-8(7-3-4-7)16-17(11)10(18)9-2-1-5-20-9/h1-2,5,7,19H,3-4,6H2.
What are the key properties of [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone?
[3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 304.29 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2986826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).