(3,4-dichloro-1-benzothiophen-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C14H9Cl2F3N2O2S — CID 4073575

IUPAC(3,4-dichloro-1-benzothiophen-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2sc3cccc(Cl)c3c2Cl)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H9Cl2F3N2O2S/c1-6-5-13(23,14(17,18)19)21(20-6)12(22)11-10(16)9-7(15)3-2-4-8(9)24-11/h2-4,23H,5H2,1H3
InChIKeyBHHNXVRYGFQTDR-UHFFFAOYSA-N
MW397.21 g/mol
LogP4.68
Rot. Bonds1

About (3,4-dichloro-1-benzothiophen-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

(3,4-dichloro-1-benzothiophen-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 4073575) has the molecular formula C14H9Cl2F3N2O2S and a molecular weight of 397.21 g/mol. Its IUPAC name is (3,4-dichloro-1-benzothiophen-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichloro-1-benzothiophen-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID4073575
Molecular FormulaC14H9Cl2F3N2O2S
Molecular Weight397.21 g/mol
Exact Mass395.97
IUPAC Name(3,4-dichloro-1-benzothiophen-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2sc3cccc(Cl)c3c2Cl)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H9Cl2F3N2O2S/c1-6-5-13(23,14(17,18)19)21(20-6)12(22)11-10(16)9-7(15)3-2-4-8(9)24-11/h2-4,23H,5H2,1H3
InChIKeyBHHNXVRYGFQTDR-UHFFFAOYSA-N
XLogP4.68
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichloro-1-benzothiophen-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3,4-dichloro-1-benzothiophen-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 4073575) is (3,4-dichloro-1-benzothiophen-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3,4-dichloro-1-benzothiophen-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3,4-dichloro-1-benzothiophen-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2sc3cccc(Cl)c3c2Cl)C(O)(C(F)(F)F)C1.
What is the InChIKey of (3,4-dichloro-1-benzothiophen-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is BHHNXVRYGFQTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N2O2S/c1-6-5-13(23,14(17,18)19)21(20-6)12(22)11-10(16)9-7(15)3-2-4-8(9)24-11/h2-4,23H,5H2,1H3.
What are the key properties of (3,4-dichloro-1-benzothiophen-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(3,4-dichloro-1-benzothiophen-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 397.21 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichloro-1-benzothiophen-2-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 4073575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).