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

C14H16F2N2O2S — CID 4247136

IUPAC[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone
SMILESCCc1cc(C(=O)N2N=C(C3CC3)CC2(O)C(F)F)cs1
InChIInChI=1S/C14H16F2N2O2S/c1-2-10-5-9(7-21-10)12(19)18-14(20,13(15)16)6-11(17-18)8-3-4-8/h5,7-8,13,20H,2-4,6H2,1H3
InChIKeyMQHBGNBQHOIMHY-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.88
Rot. Bonds4

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

[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone (PubChem CID 4247136) has the molecular formula C14H16F2N2O2S and a molecular weight of 314.36 g/mol. Its IUPAC name is [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone
PubChem CID4247136
Molecular FormulaC14H16F2N2O2S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone
SMILESCCc1cc(C(=O)N2N=C(C3CC3)CC2(O)C(F)F)cs1
InChIInChI=1S/C14H16F2N2O2S/c1-2-10-5-9(7-21-10)12(19)18-14(20,13(15)16)6-11(17-18)8-3-4-8/h5,7-8,13,20H,2-4,6H2,1H3
InChIKeyMQHBGNBQHOIMHY-UHFFFAOYSA-N
XLogP2.88
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone?
The IUPAC name of [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone (CID 4247136) is [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone.
What is the SMILES notation for [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone?
The canonical SMILES for [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone is CCc1cc(C(=O)N2N=C(C3CC3)CC2(O)C(F)F)cs1.
What is the InChIKey of [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone?
The InChIKey is MQHBGNBQHOIMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2S/c1-2-10-5-9(7-21-10)12(19)18-14(20,13(15)16)6-11(17-18)8-3-4-8/h5,7-8,13,20H,2-4,6H2,1H3.
What are the key properties of [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone?
[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone has a molecular weight of 314.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(5-ethylthiophen-3-yl)methanone is sourced from PubChem (CID 4247136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).