ethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate

C24H19N5O10S2 — CID 155520406

IUPACethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1N(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19N5O10S2/c1-2-39-24(30)22-16-25-26(17-6-4-3-5-7-17)23(22)29(40(35,36)20-12-8-18(9-13-20)27(31)32)41(37,38)21-14-10-19(11-15-21)28(33)34/h3-16H,2H2,1H3
InChIKeyXBRKVWROXIZORM-UHFFFAOYSA-N
MW601.58 g/mol
LogP3.45
Rot. Bonds10

About ethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 155520406) has the molecular formula C24H19N5O10S2 and a molecular weight of 601.58 g/mol. Its IUPAC name is ethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate
PubChem CID155520406
Molecular FormulaC24H19N5O10S2
Molecular Weight601.58 g/mol
Exact Mass601.06
IUPAC Nameethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1N(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19N5O10S2/c1-2-39-24(30)22-16-25-26(17-6-4-3-5-7-17)23(22)29(40(35,36)20-12-8-18(9-13-20)27(31)32)41(37,38)21-14-10-19(11-15-21)28(33)34/h3-16H,2H2,1H3
InChIKeyXBRKVWROXIZORM-UHFFFAOYSA-N
XLogP3.45
TPSA201.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.58
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 ethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate (CID 155520406) is ethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1N(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is XBRKVWROXIZORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O10S2/c1-2-39-24(30)22-16-25-26(17-6-4-3-5-7-17)23(22)29(40(35,36)20-12-8-18(9-13-20)27(31)32)41(37,38)21-14-10-19(11-15-21)28(33)34/h3-16H,2H2,1H3.
What are the key properties of ethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 601.58 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 155520406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).