[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone

C14H9ClF4N2O2S — CID 4073573

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1sc2ccccc2c1Cl)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C14H9ClF4N2O2S/c15-9-6-3-1-2-4-8(6)24-10(9)12(22)21-14(23,13(18)19)5-7(20-21)11(16)17/h1-4,11,13,23H,5H2
InChIKeyXZLZPPZPCPTBEU-UHFFFAOYSA-N
MW380.75 g/mol
LogP3.98
Rot. Bonds3

About [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone (PubChem CID 4073573) has the molecular formula C14H9ClF4N2O2S and a molecular weight of 380.75 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
PubChem CID4073573
Molecular FormulaC14H9ClF4N2O2S
Molecular Weight380.75 g/mol
Exact Mass380.00
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1sc2ccccc2c1Cl)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C14H9ClF4N2O2S/c15-9-6-3-1-2-4-8(6)24-10(9)12(22)21-14(23,13(18)19)5-7(20-21)11(16)17/h1-4,11,13,23H,5H2
InChIKeyXZLZPPZPCPTBEU-UHFFFAOYSA-N
XLogP3.98
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.75
LogP ≤ 53.98
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]-(3-chloro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone (CID 4073573) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone is O=C(c1sc2ccccc2c1Cl)N1N=C(C(F)F)CC1(O)C(F)F.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone?
The InChIKey is XZLZPPZPCPTBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N2O2S/c15-9-6-3-1-2-4-8(6)24-10(9)12(22)21-14(23,13(18)19)5-7(20-21)11(16)17/h1-4,11,13,23H,5H2.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone has a molecular weight of 380.75 g/mol, XLogP of 3.98, 3 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]-(3-chloro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 4073573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).