4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide

C18H24ClN5O4S — CID 133361893

IUPAC4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
SMILESCc1nn(CC(C)C)c(Cl)c1C1CCCN1c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24ClN5O4S/c1-11(2)10-23-18(19)17(12(3)21-23)15-5-4-8-22(15)14-7-6-13(29(20,27)28)9-16(14)24(25)26/h6-7,9,11,15H,4-5,8,10H2,1-3H3,(H2,20,27,28)
InChIKeyOWVNGYLQTKPDCU-UHFFFAOYSA-N
MW441.94 g/mol
LogP3.40
Rot. Bonds6

About 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide

4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide (PubChem CID 133361893) has the molecular formula C18H24ClN5O4S and a molecular weight of 441.94 g/mol. Its IUPAC name is 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
PubChem CID133361893
Molecular FormulaC18H24ClN5O4S
Molecular Weight441.94 g/mol
Exact Mass441.12
IUPAC Name4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
SMILESCc1nn(CC(C)C)c(Cl)c1C1CCCN1c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24ClN5O4S/c1-11(2)10-23-18(19)17(12(3)21-23)15-5-4-8-22(15)14-7-6-13(29(20,27)28)9-16(14)24(25)26/h6-7,9,11,15H,4-5,8,10H2,1-3H3,(H2,20,27,28)
InChIKeyOWVNGYLQTKPDCU-UHFFFAOYSA-N
XLogP3.40
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 133361920
3-bromo-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-2-methylpyridine
CID 167978780
1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167985238
methyl 6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazine-2-carboxylate
CID 167815516
2-amino-1-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]propan-1-one
CID 122140242
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818
4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 167921473
2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine
CID 133361873
2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine
CID 167792605
6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133361895
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 9111962
1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine
CID 133298219

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide (CID 133361893) is 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide is Cc1nn(CC(C)C)c(Cl)c1C1CCCN1c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide?
The InChIKey is OWVNGYLQTKPDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O4S/c1-11(2)10-23-18(19)17(12(3)21-23)15-5-4-8-22(15)14-7-6-13(29(20,27)28)9-16(14)24(25)26/h6-7,9,11,15H,4-5,8,10H2,1-3H3,(H2,20,27,28).
What are the key properties of 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide?
4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide has a molecular weight of 441.94 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133361893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).