1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone

C21H19ClN4OS — CID 1234405

IUPAC1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4OS/c1-25-12-11-23-21(25)28-14-20(27)26-19(16-7-9-17(22)10-8-16)13-18(24-26)15-5-3-2-4-6-15/h2-12,19H,13-14H2,1H3/t19-/m1/s1
InChIKeyKHHOVNXCJBLTMO-LJQANCHMSA-N
MW410.93 g/mol
LogP4.54
Rot. Bonds5

About 1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone

1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone (PubChem CID 1234405) has the molecular formula C21H19ClN4OS and a molecular weight of 410.93 g/mol. Its IUPAC name is 1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
PubChem CID1234405
Molecular FormulaC21H19ClN4OS
Molecular Weight410.93 g/mol
Exact Mass410.10
IUPAC Name1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4OS/c1-25-12-11-23-21(25)28-14-20(27)26-19(16-7-9-17(22)10-8-16)13-18(24-26)15-5-3-2-4-6-15/h2-12,19H,13-14H2,1H3/t19-/m1/s1
InChIKeyKHHOVNXCJBLTMO-LJQANCHMSA-N
XLogP4.54
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 17427107
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 7689315
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 42985660
1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone
CID 40550554
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4884205
2-[benzyl(methyl)amino]-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 42845127
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518809
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 93226641
1-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25147362
1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 139086729
2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031319

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone (CID 1234405) is 1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone is Cn1ccnc1SCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
The InChIKey is KHHOVNXCJBLTMO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c1-25-12-11-23-21(25)28-14-20(27)26-19(16-7-9-17(22)10-8-16)13-18(24-26)15-5-3-2-4-6-15/h2-12,19H,13-14H2,1H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone has a molecular weight of 410.93 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 1234405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).