(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C19H18ClN5O2S — CID 7866754

IUPAC(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@@H](Sc1nncn1C)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1
InChIInChI=1S/C19H18ClN5O2S/c1-12(28-19-22-21-11-24(19)2)18(26)25-16(17-4-3-9-27-17)10-15(23-25)13-5-7-14(20)8-6-13/h3-9,11-12,16H,10H2,1-2H3/t12-,16-/m1/s1
InChIKeyPENIONMNWHLEBZ-MLGOLLRUSA-N
MW415.91 g/mol
LogP3.92
Rot. Bonds5

About (2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 7866754) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is (2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID7866754
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC Name(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@@H](Sc1nncn1C)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1
InChIInChI=1S/C19H18ClN5O2S/c1-12(28-19-22-21-11-24(19)2)18(26)25-16(17-4-3-9-27-17)10-15(23-25)13-5-7-14(20)8-6-13/h3-9,11-12,16H,10H2,1-2H3/t12-,16-/m1/s1
InChIKeyPENIONMNWHLEBZ-MLGOLLRUSA-N
XLogP3.92
TPSA76.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

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Related Compounds

(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 40608643
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 112785106
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819267
[(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782501
7-[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
CID 40953933
cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8020476
[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019405
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41102268
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8918753
5-(4-chlorophenyl)-3-(furan-2-yl)-N-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134087358
2-[[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 55387403
(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 31392126

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 7866754) is (2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is C[C@@H](Sc1nncn1C)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1.
What is the InChIKey of (2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is PENIONMNWHLEBZ-MLGOLLRUSA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c1-12(28-19-22-21-11-24(19)2)18(26)25-16(17-4-3-9-27-17)10-15(23-25)13-5-7-14(20)8-6-13/h3-9,11-12,16H,10H2,1-2H3/t12-,16-/m1/s1.
What are the key properties of (2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 415.91 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7866754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).