4-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]sulfonyl]-1-methylpyrazole

C19H16ClFN4O2S — CID 118937498

IUPAC4-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]sulfonyl]-1-methylpyrazole
SMILESCn1cc(S(=O)(=O)N2CC(c3ccc(F)cc3)C(c3cccc(Cl)c3)=N2)cn1
InChIInChI=1S/C19H16ClFN4O2S/c1-24-11-17(10-22-24)28(26,27)25-12-18(13-5-7-16(21)8-6-13)19(23-25)14-3-2-4-15(20)9-14/h2-11,18H,12H2,1H3
InChIKeyOKTKIOCSPBXKPY-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.40
Rot. Bonds4

About 4-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]sulfonyl]-1-methylpyrazole

4-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]sulfonyl]-1-methylpyrazole (PubChem CID 118937498) has the molecular formula C19H16ClFN4O2S and a molecular weight of 418.88 g/mol. Its IUPAC name is 4-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]sulfonyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]sulfonyl]-1-methylpyrazole
PubChem CID118937498
Molecular FormulaC19H16ClFN4O2S
Molecular Weight418.88 g/mol
Exact Mass418.07
IUPAC Name4-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]sulfonyl]-1-methylpyrazole
SMILESCn1cc(S(=O)(=O)N2CC(c3ccc(F)cc3)C(c3cccc(Cl)c3)=N2)cn1
InChIInChI=1S/C19H16ClFN4O2S/c1-24-11-17(10-22-24)28(26,27)25-12-18(13-5-7-16(21)8-6-13)19(23-25)14-3-2-4-15(20)9-14/h2-11,18H,12H2,1H3
InChIKeyOKTKIOCSPBXKPY-UHFFFAOYSA-N
XLogP3.40
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]sulfonyl]-1-methylpyrazole?
The IUPAC name of 4-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]sulfonyl]-1-methylpyrazole (CID 118937498) is 4-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]sulfonyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]sulfonyl]-1-methylpyrazole?
The canonical SMILES for 4-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]sulfonyl]-1-methylpyrazole is Cn1cc(S(=O)(=O)N2CC(c3ccc(F)cc3)C(c3cccc(Cl)c3)=N2)cn1.
What is the InChIKey of 4-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]sulfonyl]-1-methylpyrazole?
The InChIKey is OKTKIOCSPBXKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O2S/c1-24-11-17(10-22-24)28(26,27)25-12-18(13-5-7-16(21)8-6-13)19(23-25)14-3-2-4-15(20)9-14/h2-11,18H,12H2,1H3.
What are the key properties of 4-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]sulfonyl]-1-methylpyrazole?
4-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]sulfonyl]-1-methylpyrazole has a molecular weight of 418.88 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]sulfonyl]-1-methylpyrazole is sourced from PubChem (CID 118937498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).