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

C14H10Cl2F2N2O2S — CID 4132466

IUPAC(3,4-dichloro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2sc3cccc(Cl)c3c2Cl)C(O)(C(F)F)C1
InChIInChI=1S/C14H10Cl2F2N2O2S/c1-6-5-14(22,13(17)18)20(19-6)12(21)11-10(16)9-7(15)3-2-4-8(9)23-11/h2-4,13,22H,5H2,1H3
InChIKeyRYMBTPMPNDHICA-UHFFFAOYSA-N
MW379.22 g/mol
LogP4.38
Rot. Bonds2

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

(3,4-dichloro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (PubChem CID 4132466) has the molecular formula C14H10Cl2F2N2O2S and a molecular weight of 379.22 g/mol. Its IUPAC name is (3,4-dichloro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichloro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
PubChem CID4132466
Molecular FormulaC14H10Cl2F2N2O2S
Molecular Weight379.22 g/mol
Exact Mass377.98
IUPAC Name(3,4-dichloro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2sc3cccc(Cl)c3c2Cl)C(O)(C(F)F)C1
InChIInChI=1S/C14H10Cl2F2N2O2S/c1-6-5-14(22,13(17)18)20(19-6)12(21)11-10(16)9-7(15)3-2-4-8(9)23-11/h2-4,13,22H,5H2,1H3
InChIKeyRYMBTPMPNDHICA-UHFFFAOYSA-N
XLogP4.38
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 54.38
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-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3,4-dichloro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (CID 4132466) is (3,4-dichloro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3,4-dichloro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3,4-dichloro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2sc3cccc(Cl)c3c2Cl)C(O)(C(F)F)C1.
What is the InChIKey of (3,4-dichloro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The InChIKey is RYMBTPMPNDHICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F2N2O2S/c1-6-5-14(22,13(17)18)20(19-6)12(21)11-10(16)9-7(15)3-2-4-8(9)23-11/h2-4,13,22H,5H2,1H3.
What are the key properties of (3,4-dichloro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
(3,4-dichloro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone has a molecular weight of 379.22 g/mol, XLogP of 4.38, 2 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-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 4132466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).