[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone

C12H12F4N2O2S — CID 3613511

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone
SMILESCCc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)cs1
InChIInChI=1S/C12H12F4N2O2S/c1-2-7-3-6(5-21-7)10(19)18-12(20,11(15)16)4-8(17-18)9(13)14/h3,5,9,11,20H,2,4H2,1H3
InChIKeyGPRZHQQQTPGOSP-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.73
Rot. Bonds4

About [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone (PubChem CID 3613511) has the molecular formula C12H12F4N2O2S and a molecular weight of 324.30 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone
PubChem CID3613511
Molecular FormulaC12H12F4N2O2S
Molecular Weight324.30 g/mol
Exact Mass324.06
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone
SMILESCCc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)cs1
InChIInChI=1S/C12H12F4N2O2S/c1-2-7-3-6(5-21-7)10(19)18-12(20,11(15)16)4-8(17-18)9(13)14/h3,5,9,11,20H,2,4H2,1H3
InChIKeyGPRZHQQQTPGOSP-UHFFFAOYSA-N
XLogP2.73
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone (CID 3613511) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone is CCc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)cs1.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone?
The InChIKey is GPRZHQQQTPGOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O2S/c1-2-7-3-6(5-21-7)10(19)18-12(20,11(15)16)4-8(17-18)9(13)14/h3,5,9,11,20H,2,4H2,1H3.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone has a molecular weight of 324.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone is sourced from PubChem (CID 3613511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).