1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea

C31H30ClN5O3S — CID 90675523

IUPAC1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
SMILESCN(C)c1ccc(C2=NN(c3ccc(S(=O)(=O)NC(=O)NCc4ccccc4)cc3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C31H30ClN5O3S/c1-36(2)26-14-10-23(11-15-26)29-20-30(24-8-12-25(32)13-9-24)37(34-29)27-16-18-28(19-17-27)41(39,40)35-31(38)33-21-22-6-4-3-5-7-22/h3-19,30H,20-21H2,1-2H3,(H2,33,35,38)
InChIKeyDFCFZQMUCJLXNH-UHFFFAOYSA-N
MW588.13 g/mol
LogP5.95
Rot. Bonds8

About 1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea

1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea (PubChem CID 90675523) has the molecular formula C31H30ClN5O3S and a molecular weight of 588.13 g/mol. Its IUPAC name is 1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea.

Molecular Properties

Compound Name1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
PubChem CID90675523
Molecular FormulaC31H30ClN5O3S
Molecular Weight588.13 g/mol
Exact Mass587.18
IUPAC Name1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
SMILESCN(C)c1ccc(C2=NN(c3ccc(S(=O)(=O)NC(=O)NCc4ccccc4)cc3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C31H30ClN5O3S/c1-36(2)26-14-10-23(11-15-26)29-20-30(24-8-12-25(32)13-9-24)37(34-29)27-16-18-28(19-17-27)41(39,40)35-31(38)33-21-22-6-4-3-5-7-22/h3-19,30H,20-21H2,1-2H3,(H2,33,35,38)
InChIKeyDFCFZQMUCJLXNH-UHFFFAOYSA-N
XLogP5.95
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.13
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate
CID 7150383
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimethylaniline
CID 2729182
1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
CID 118715437
(3S)-5-(4-benzylphenyl)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7392937
N-[4-[(3S)-5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]acetamide
CID 40539104
2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 68692319
N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 7194736
(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 71408472
4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 160504829
4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 7441627
4-[3-(4-chlorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 126842653

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?
The IUPAC name of 1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea (CID 90675523) is 1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea.
What is the SMILES notation for 1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?
The canonical SMILES for 1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea is CN(C)c1ccc(C2=NN(c3ccc(S(=O)(=O)NC(=O)NCc4ccccc4)cc3)C(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?
The InChIKey is DFCFZQMUCJLXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O3S/c1-36(2)26-14-10-23(11-15-26)29-20-30(24-8-12-25(32)13-9-24)37(34-29)27-16-18-28(19-17-27)41(39,40)35-31(38)33-21-22-6-4-3-5-7-22/h3-19,30H,20-21H2,1-2H3,(H2,33,35,38).
What are the key properties of 1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?
1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea has a molecular weight of 588.13 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea is sourced from PubChem (CID 90675523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).