N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

C22H22ClN5O3S — CID 6893230

IUPACN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H22ClN5O3S/c1-16-20(21(23)28(26-16)18-9-3-2-4-10-18)15-24-25-22(29)17-8-7-11-19(14-17)32(30,31)27-12-5-6-13-27/h2-4,7-11,14-15H,5-6,12-13H2,1H3,(H,25,29)/b24-15+
InChIKeyQAARTIXCSUPOIY-BUVRLJJBSA-N
MW471.97 g/mol
LogP3.38
Rot. Bonds6

About N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 6893230) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID6893230
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H22ClN5O3S/c1-16-20(21(23)28(26-16)18-9-3-2-4-10-18)15-24-25-22(29)17-8-7-11-19(14-17)32(30,31)27-12-5-6-13-27/h2-4,7-11,14-15H,5-6,12-13H2,1H3,(H,25,29)/b24-15+
InChIKeyQAARTIXCSUPOIY-BUVRLJJBSA-N
XLogP3.38
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide
CID 6865415
3-(3,5-dimethylpyrazol-1-yl)-N'-(2-fluorophenyl)sulfonylbenzohydrazide
CID 135298781
(3,5-dimethyl-1H-pyrazol-1-yl)(4-(pyrrolidin-1-ylsulfonyl)phenyl)methanone
CID 975014
(3,5-Dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 2130720
[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 2710663
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 4227181
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 6892772
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6903023
3-[(4-chlorophenyl)sulfamoyl]-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidino-pyrazol-4-yl)methyleneamino]benzamide
CID 9609239
3-(4-Chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide
CID 57411993
4-[3-(4-Chlorophenyl)-4-(hydrazinecarbonyl)pyrazol-1-yl]benzenesulfonamide
CID 76329098
(3,5-Dimethylpyrazol-1-yl)-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 978267

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 6893230) is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is QAARTIXCSUPOIY-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-16-20(21(23)28(26-16)18-9-3-2-4-10-18)15-24-25-22(29)17-8-7-11-19(14-17)32(30,31)27-12-5-6-13-27/h2-4,7-11,14-15H,5-6,12-13H2,1H3,(H,25,29)/b24-15+.
What are the key properties of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 471.97 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 6893230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).