(4-chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone

C19H12ClF3N4OS — CID 2820329

IUPAC(4-chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone
SMILESCn1nc(-c2ccc(-c3ccn(C(=O)c4ccc(Cl)cc4)n3)s2)cc1C(F)(F)F
InChIInChI=1S/C19H12ClF3N4OS/c1-26-17(19(21,22)23)10-14(24-26)16-7-6-15(29-16)13-8-9-27(25-13)18(28)11-2-4-12(20)5-3-11/h2-10H,1H3
InChIKeyZTRCOJRVUWPVHS-UHFFFAOYSA-N
MW436.85 g/mol
LogP5.37
Rot. Bonds3

About (4-chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone

(4-chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone (PubChem CID 2820329) has the molecular formula C19H12ClF3N4OS and a molecular weight of 436.85 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone
PubChem CID2820329
Molecular FormulaC19H12ClF3N4OS
Molecular Weight436.85 g/mol
Exact Mass436.04
IUPAC Name(4-chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone
SMILESCn1nc(-c2ccc(-c3ccn(C(=O)c4ccc(Cl)cc4)n3)s2)cc1C(F)(F)F
InChIInChI=1S/C19H12ClF3N4OS/c1-26-17(19(21,22)23)10-14(24-26)16-7-6-15(29-16)13-8-9-27(25-13)18(28)11-2-4-12(20)5-3-11/h2-10H,1H3
InChIKeyZTRCOJRVUWPVHS-UHFFFAOYSA-N
XLogP5.37
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.85
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone (CID 2820329) is (4-chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone is Cn1nc(-c2ccc(-c3ccn(C(=O)c4ccc(Cl)cc4)n3)s2)cc1C(F)(F)F.
What is the InChIKey of (4-chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone?
The InChIKey is ZTRCOJRVUWPVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4OS/c1-26-17(19(21,22)23)10-14(24-26)16-7-6-15(29-16)13-8-9-27(25-13)18(28)11-2-4-12(20)5-3-11/h2-10H,1H3.
What are the key properties of (4-chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone?
(4-chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone has a molecular weight of 436.85 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone is sourced from PubChem (CID 2820329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).