4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C21H23N7O4S — CID 6254805

IUPAC4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N7O4S/c1-15-18(14-23-24-19-10-9-17(33(22,31)32)13-20(19)28(29)30)21(26-11-5-6-12-26)27(25-15)16-7-3-2-4-8-16/h2-4,7-10,13-14,24H,5-6,11-12H2,1H3,(H2,22,31,32)/b23-14-
InChIKeyXXJIVWYQEHPNLP-UCQKPKSFSA-N
MW469.53 g/mol
LogP2.78
Rot. Bonds7

About 4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 6254805) has the molecular formula C21H23N7O4S and a molecular weight of 469.53 g/mol. Its IUPAC name is 4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID6254805
Molecular FormulaC21H23N7O4S
Molecular Weight469.53 g/mol
Exact Mass469.15
IUPAC Name4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N7O4S/c1-15-18(14-23-24-19-10-9-17(33(22,31)32)13-20(19)28(29)30)21(26-11-5-6-12-26)27(25-15)16-7-3-2-4-8-16/h2-4,7-10,13-14,24H,5-6,11-12H2,1H3,(H2,22,31,32)/b23-14-
InChIKeyXXJIVWYQEHPNLP-UCQKPKSFSA-N
XLogP2.78
TPSA148.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 3490670
N-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6283455
N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 4830839
2-[[2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 5215188
2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 4841574
4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 6012797
4,6-dimethyl-N-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine
CID 4102946
4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine
CID 6010547
N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 126007812
4-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4990748
2-[(Z)-[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]benzoic acid
CID 6303781
methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate
CID 9291809

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 6254805) is 4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is XXJIVWYQEHPNLP-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H23N7O4S/c1-15-18(14-23-24-19-10-9-17(33(22,31)32)13-20(19)28(29)30)21(26-11-5-6-12-26)27(25-15)16-7-3-2-4-8-16/h2-4,7-10,13-14,24H,5-6,11-12H2,1H3,(H2,22,31,32)/b23-14-.
What are the key properties of 4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 469.53 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 6254805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).