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

C20H16N6O5S — CID 3724390

IUPACN'-(4-nitrophenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C20H16N6O5S/c27-19(22-23-32(30,31)17-10-8-16(9-11-17)26(28)29)18-14-21-25(15-6-2-1-3-7-15)20(18)24-12-4-5-13-24/h1-14,23H,(H,22,27)
InChIKeyVNDQDXPSMAOAFO-UHFFFAOYSA-N
MW452.45 g/mol
LogP2.19
Rot. Bonds7

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

N'-(4-nitrophenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide (PubChem CID 3724390) has the molecular formula C20H16N6O5S and a molecular weight of 452.45 g/mol. Its IUPAC name is N'-(4-nitrophenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(4-nitrophenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide
PubChem CID3724390
Molecular FormulaC20H16N6O5S
Molecular Weight452.45 g/mol
Exact Mass452.09
IUPAC NameN'-(4-nitrophenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C20H16N6O5S/c27-19(22-23-32(30,31)17-10-8-16(9-11-17)26(28)29)18-14-21-25(15-6-2-1-3-7-15)20(18)24-12-4-5-13-24/h1-14,23H,(H,22,27)
InChIKeyVNDQDXPSMAOAFO-UHFFFAOYSA-N
XLogP2.19
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N'-(4-nitrophenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide?
The IUPAC name of N'-(4-nitrophenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide (CID 3724390) is N'-(4-nitrophenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide.
What is the SMILES notation for N'-(4-nitrophenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide?
The canonical SMILES for N'-(4-nitrophenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide is O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cnn(-c2ccccc2)c1-n1cccc1.
What is the InChIKey of N'-(4-nitrophenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide?
The InChIKey is VNDQDXPSMAOAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5S/c27-19(22-23-32(30,31)17-10-8-16(9-11-17)26(28)29)18-14-21-25(15-6-2-1-3-7-15)20(18)24-12-4-5-13-24/h1-14,23H,(H,22,27).
What are the key properties of N'-(4-nitrophenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide?
N'-(4-nitrophenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide has a molecular weight of 452.45 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-nitrophenyl)sulfonyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbohydrazide is sourced from PubChem (CID 3724390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).