1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

C21H23ClN2O — CID 139086729

IUPAC1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C21H23ClN2O/c1-4-21(25)24-20(17-7-5-15(6-8-17)14(2)3)13-19(23-24)16-9-11-18(22)12-10-16/h5-12,14,20H,4,13H2,1-3H3/t20-/m1/s1
InChIKeyCDIPTFZUNAAGFF-HXUWFJFHSA-N
MW354.88 g/mol
LogP5.55
Rot. Bonds4

About 1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 139086729) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID139086729
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C21H23ClN2O/c1-4-21(25)24-20(17-7-5-15(6-8-17)14(2)3)13-19(23-24)16-9-11-18(22)12-10-16/h5-12,14,20H,4,13H2,1-3H3/t20-/m1/s1
InChIKeyCDIPTFZUNAAGFF-HXUWFJFHSA-N
XLogP5.55
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25147362
1-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 18359788
5-[(3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7058560
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
6-hydroxy-1,3-dimethyl-5-[2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one
CID 135896708
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7092205
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 11443570
1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136804906
N-[4-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 2981553
1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
CID 93132514

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (CID 139086729) is 1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is CDIPTFZUNAAGFF-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-4-21(25)24-20(17-7-5-15(6-8-17)14(2)3)13-19(23-24)16-9-11-18(22)12-10-16/h5-12,14,20H,4,13H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 354.88 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 139086729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).