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

C12H12F4N2O2S — CID 27516207

IUPAC[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone
SMILESCCc1cc(C(=O)N2N=C(C(F)F)C[C@@]2(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/t12-/m1/s1
InChIKeyGPRZHQQQTPGOSP-GFCCVEGCSA-N
MW324.30 g/mol
LogP2.73
Rot. Bonds4

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

[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone (PubChem CID 27516207) has the molecular formula C12H12F4N2O2S and a molecular weight of 324.30 g/mol. Its IUPAC name is [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone
PubChem CID27516207
Molecular FormulaC12H12F4N2O2S
Molecular Weight324.30 g/mol
Exact Mass324.06
IUPAC Name[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone
SMILESCCc1cc(C(=O)N2N=C(C(F)F)C[C@@]2(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/t12-/m1/s1
InChIKeyGPRZHQQQTPGOSP-GFCCVEGCSA-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 [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone?
The IUPAC name of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone (CID 27516207) is [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone.
What is the SMILES notation for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone?
The canonical SMILES for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone is CCc1cc(C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)cs1.
What is the InChIKey of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone?
The InChIKey is GPRZHQQQTPGOSP-GFCCVEGCSA-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/t12-/m1/s1.
What are the key properties of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone?
[(5R)-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 [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone is sourced from PubChem (CID 27516207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).