[5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone

C22H17ClN2OS — CID 136613216

IUPAC[5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(c2ccc(-c3ccc(Cl)cc3)cc2S)=N1
InChIInChI=1S/C22H17ClN2OS/c23-18-9-6-15(7-10-18)17-8-11-19(21(27)14-17)20-12-13-25(24-20)22(26)16-4-2-1-3-5-16/h1-11,14,27H,12-13H2
InChIKeyYDSNTOHAQPPPAP-UHFFFAOYSA-N
MW392.91 g/mol
LogP5.55
Rot. Bonds3

About [5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone

[5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 136613216) has the molecular formula C22H17ClN2OS and a molecular weight of 392.91 g/mol. Its IUPAC name is [5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID136613216
Molecular FormulaC22H17ClN2OS
Molecular Weight392.91 g/mol
Exact Mass392.08
IUPAC Name[5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(c2ccc(-c3ccc(Cl)cc3)cc2S)=N1
InChIInChI=1S/C22H17ClN2OS/c23-18-9-6-15(7-10-18)17-8-11-19(21(27)14-17)20-12-13-25(24-20)22(26)16-4-2-1-3-5-16/h1-11,14,27H,12-13H2
InChIKeyYDSNTOHAQPPPAP-UHFFFAOYSA-N
XLogP5.55
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.91
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 12972096
[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 66866495
(3-fluorophenyl)-[5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 136623774
5-(4-chlorophenyl)-N-(3-methoxy-4-phenylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134087440
3-(4-chlorophenyl)benzoic acid
CID 2757419
(3,4-difluorophenyl)-(6-phenyl-4,5-dihydro-3H-pyridazin-2-yl)methanone
CID 10780550
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 7302769
2-benzoyl-3,4-dihydropyrazole-5-carbonitrile
CID 569569
5-(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134087479
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate
CID 7506487
[5-(2-ethynylphenyl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone
CID 89350646
(6-methyl-3-pyridinyl)-(5-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 22605816

Frequently Asked Questions

What is the IUPAC name of [5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 136613216) is [5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(c2ccc(-c3ccc(Cl)cc3)cc2S)=N1.
What is the InChIKey of [5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is YDSNTOHAQPPPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2OS/c23-18-9-6-15(7-10-18)17-8-11-19(21(27)14-17)20-12-13-25(24-20)22(26)16-4-2-1-3-5-16/h1-11,14,27H,12-13H2.
What are the key properties of [5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 392.91 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 136613216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).