4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

C27H30ClN3O2S — CID 160504829

IUPAC4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
SMILESCC(C)N1N=C(c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1c1ccc(N(C)C)cc1
InChIInChI=1S/C27H30ClN3O2S/c1-19(2)31-27(22-9-13-24(14-10-22)30(3)4)17-26(29-31)21-7-5-20(6-8-21)18-34(32,33)25-15-11-23(28)12-16-25/h5-16,19,27H,17-18H2,1-4H3
InChIKeyQSGKKTFOTRFDGY-UHFFFAOYSA-N
MW496.08 g/mol
LogP5.94
Rot. Bonds7

About 4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline (PubChem CID 160504829) has the molecular formula C27H30ClN3O2S and a molecular weight of 496.08 g/mol. Its IUPAC name is 4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
PubChem CID160504829
Molecular FormulaC27H30ClN3O2S
Molecular Weight496.08 g/mol
Exact Mass495.17
IUPAC Name4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
SMILESCC(C)N1N=C(c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1c1ccc(N(C)C)cc1
InChIInChI=1S/C27H30ClN3O2S/c1-19(2)31-27(22-9-13-24(14-10-22)30(3)4)17-26(29-31)21-7-5-20(6-8-21)18-34(32,33)25-15-11-23(28)12-16-25/h5-16,19,27H,17-18H2,1-4H3
InChIKeyQSGKKTFOTRFDGY-UHFFFAOYSA-N
XLogP5.94
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.08
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 71085024
1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
CID 90675523
4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate
CID 7150383
1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 159791207
4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 7441627
4-[2-[5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488276
1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione
CID 50925502
5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole
CID 11841107
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 3562515
1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 139086729
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimethylaniline
CID 2729182
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]aniline
CID 164611636

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline (CID 160504829) is 4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline is CC(C)N1N=C(c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The InChIKey is QSGKKTFOTRFDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2S/c1-19(2)31-27(22-9-13-24(14-10-22)30(3)4)17-26(29-31)21-7-5-20(6-8-21)18-34(32,33)25-15-11-23(28)12-16-25/h5-16,19,27H,17-18H2,1-4H3.
What are the key properties of 4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline has a molecular weight of 496.08 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 160504829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).