(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

C14H10ClF3N2O2S — CID 4082656

IUPAC(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2sc3cc(F)ccc3c2Cl)C(O)(C(F)F)C1
InChIInChI=1S/C14H10ClF3N2O2S/c1-6-5-14(22,13(17)18)20(19-6)12(21)11-10(15)8-3-2-7(16)4-9(8)23-11/h2-4,13,22H,5H2,1H3
InChIKeyHQAYDHLLAHXVFG-UHFFFAOYSA-N
MW362.76 g/mol
LogP3.87
Rot. Bonds2

About (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (PubChem CID 4082656) has the molecular formula C14H10ClF3N2O2S and a molecular weight of 362.76 g/mol. Its IUPAC name is (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
PubChem CID4082656
Molecular FormulaC14H10ClF3N2O2S
Molecular Weight362.76 g/mol
Exact Mass362.01
IUPAC Name(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2sc3cc(F)ccc3c2Cl)C(O)(C(F)F)C1
InChIInChI=1S/C14H10ClF3N2O2S/c1-6-5-14(22,13(17)18)20(19-6)12(21)11-10(15)8-3-2-7(16)4-9(8)23-11/h2-4,13,22H,5H2,1H3
InChIKeyHQAYDHLLAHXVFG-UHFFFAOYSA-N
XLogP3.87
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.76
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N'-cyclopentylidene-1-benzothiophene-2-carbohydrazide
CID 819268
3-(4-Chlorophenyl)-1-(thiophene-2-carbonyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-OL
CID 6484431
(3,4-dichloro-1-benzothiophen-2-yl)[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 4073575
(3,4-dichloro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 4132466
(3-chloro-6-fluoro-1-benzothiophen-2-yl)[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 4142256
(3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4273235
1-benzothiophen-3-yl[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 5062557
[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl](3-chloro-1-benzothiophen-2-yl)methanone
CID 4073573
(3-chloro-1-benzothiophen-2-yl)[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 4073574
3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide
CID 58237800
3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide
CID 87270364
3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide
CID 89214114

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (CID 4082656) is (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2sc3cc(F)ccc3c2Cl)C(O)(C(F)F)C1.
What is the InChIKey of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The InChIKey is HQAYDHLLAHXVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O2S/c1-6-5-14(22,13(17)18)20(19-6)12(21)11-10(15)8-3-2-7(16)4-9(8)23-11/h2-4,13,22H,5H2,1H3.
What are the key properties of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone has a molecular weight of 362.76 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 4082656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).