N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide

C25H23ClF2N4O2S — CID 123930196

IUPACN-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide
SMILESCCC/N=C(\NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(F)cc2F)C(c2ccccc2)C1
InChIInChI=1S/C25H23ClF2N4O2S/c1-2-14-29-25(31-35(33,34)20-11-8-18(26)9-12-20)22-16-24(17-6-4-3-5-7-17)32(30-22)23-13-10-19(27)15-21(23)28/h3-13,15,24H,2,14,16H2,1H3,(H,29,31)
InChIKeyVRQFDDOMXVQDTG-UHFFFAOYSA-N
MW517.00 g/mol
LogP5.71
Rot. Bonds7

About N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide

N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide (PubChem CID 123930196) has the molecular formula C25H23ClF2N4O2S and a molecular weight of 517.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide
PubChem CID123930196
Molecular FormulaC25H23ClF2N4O2S
Molecular Weight517.00 g/mol
Exact Mass516.12
IUPAC NameN-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide
SMILESCCC/N=C(\NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(F)cc2F)C(c2ccccc2)C1
InChIInChI=1S/C25H23ClF2N4O2S/c1-2-14-29-25(31-35(33,34)20-11-8-18(26)9-12-20)22-16-24(17-6-4-3-5-7-17)32(30-22)23-13-10-19(27)15-21(23)28/h3-13,15,24H,2,14,16H2,1H3,(H,29,31)
InChIKeyVRQFDDOMXVQDTG-UHFFFAOYSA-N
XLogP5.71
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.00
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide
CID 123544776
2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 68692319
(2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 86764011
(3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide
CID 118426257
(2S)-2-[[[2-(4-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 86764338
(3R)-2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95656986
(3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657035
methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 1214823
(3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657115
(3R)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657116
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide
CID 25057334
propyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate
CID 11691032

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide?
The IUPAC name of N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide (CID 123930196) is N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide.
What is the SMILES notation for N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide?
The canonical SMILES for N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide is CCC/N=C(\NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(F)cc2F)C(c2ccccc2)C1.
What is the InChIKey of N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide?
The InChIKey is VRQFDDOMXVQDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O2S/c1-2-14-29-25(31-35(33,34)20-11-8-18(26)9-12-20)22-16-24(17-6-4-3-5-7-17)32(30-22)23-13-10-19(27)15-21(23)28/h3-13,15,24H,2,14,16H2,1H3,(H,29,31).
What are the key properties of N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide?
N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide has a molecular weight of 517.00 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide is sourced from PubChem (CID 123930196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).