4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole

C20H20ClN3O2S — CID 171906912

IUPAC4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole
SMILESCn1cc(-c2ccc(S(=O)(=O)N3CCCC3c3ccccc3)c(Cl)c2)cn1
InChIInChI=1S/C20H20ClN3O2S/c1-23-14-17(13-22-23)16-9-10-20(18(21)12-16)27(25,26)24-11-5-8-19(24)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-14,19H,5,8,11H2,1H3
InChIKeyPXBGMBRHAVXGAT-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.27
Rot. Bonds4

About 4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole

4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole (PubChem CID 171906912) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole
PubChem CID171906912
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole
SMILESCn1cc(-c2ccc(S(=O)(=O)N3CCCC3c3ccccc3)c(Cl)c2)cn1
InChIInChI=1S/C20H20ClN3O2S/c1-23-14-17(13-22-23)16-9-10-20(18(21)12-16)27(25,26)24-11-5-8-19(24)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-14,19H,5,8,11H2,1H3
InChIKeyPXBGMBRHAVXGAT-UHFFFAOYSA-N
XLogP4.27
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 2805684
4-[(2R)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 94162249
3-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 24525742
1-(2,5-dimethylphenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 50747098
1-methyl-4-(4-phenylphenyl)pyrazole
CID 135064285
2-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-1H-imidazole
CID 75453072
1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 138991943
(2R)-2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 51856140
5-[5-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-4-yl]-3-methyl-1,2-oxazole
CID 136766064
N-(dimethylamino-oxo-phenyl-λ6-sulfanylidene)-2-(1-methylpyrazol-4-yl)piperidine-1-sulfonamide
CID 167751529
1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole
CID 51856001
3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 110262982

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole?
The IUPAC name of 4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole (CID 171906912) is 4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole.
What is the SMILES notation for 4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole?
The canonical SMILES for 4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole is Cn1cc(-c2ccc(S(=O)(=O)N3CCCC3c3ccccc3)c(Cl)c2)cn1.
What is the InChIKey of 4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole?
The InChIKey is PXBGMBRHAVXGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-23-14-17(13-22-23)16-9-10-20(18(21)12-16)27(25,26)24-11-5-8-19(24)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-14,19H,5,8,11H2,1H3.
What are the key properties of 4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole?
4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole has a molecular weight of 401.92 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]-1-methylpyrazole is sourced from PubChem (CID 171906912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).