N'-(4-methylphenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide

C21H19N5O3S — CID 4653181

IUPACN'-(4-methylphenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)cc1
InChIInChI=1S/C21H19N5O3S/c1-16-9-11-18(12-10-16)30(28,29)24-23-20(27)19-15-22-26(17-7-3-2-4-8-17)21(19)25-13-5-6-14-25/h2-15,24H,1H3,(H,23,27)
InChIKeyQVVUVMSPQCFDOR-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.59
Rot. Bonds6

About N'-(4-methylphenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide

N'-(4-methylphenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide (PubChem CID 4653181) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N'-(4-methylphenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(4-methylphenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide
PubChem CID4653181
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN'-(4-methylphenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)cc1
InChIInChI=1S/C21H19N5O3S/c1-16-9-11-18(12-10-16)30(28,29)24-23-20(27)19-15-22-26(17-7-3-2-4-8-17)21(19)25-13-5-6-14-25/h2-15,24H,1H3,(H,23,27)
InChIKeyQVVUVMSPQCFDOR-UHFFFAOYSA-N
XLogP2.59
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide?
The IUPAC name of N'-(4-methylphenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide (CID 4653181) is N'-(4-methylphenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide.
What is the SMILES notation for N'-(4-methylphenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide?
The canonical SMILES for N'-(4-methylphenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide is Cc1ccc(S(=O)(=O)NNC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)cc1.
What is the InChIKey of N'-(4-methylphenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide?
The InChIKey is QVVUVMSPQCFDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-16-9-11-18(12-10-16)30(28,29)24-23-20(27)19-15-22-26(17-7-3-2-4-8-17)21(19)25-13-5-6-14-25/h2-15,24H,1H3,(H,23,27).
What are the key properties of N'-(4-methylphenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide?
N'-(4-methylphenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide has a molecular weight of 421.48 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide is sourced from PubChem (CID 4653181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).