2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate

C20H17N5O7 — CID 2315647

IUPAC2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(CCOC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H17N5O7/c1-13-12-18(21-19(26)14-2-6-16(7-3-14)24(28)29)23(22-13)10-11-32-20(27)15-4-8-17(9-5-15)25(30)31/h2-9,12H,10-11H2,1H3,(H,21,26)
InChIKeyJQDQJQNJWGXABZ-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.12
Rot. Bonds8

About 2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate

2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate (PubChem CID 2315647) has the molecular formula C20H17N5O7 and a molecular weight of 439.38 g/mol. Its IUPAC name is 2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate
PubChem CID2315647
Molecular FormulaC20H17N5O7
Molecular Weight439.38 g/mol
Exact Mass439.11
IUPAC Name2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(CCOC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H17N5O7/c1-13-12-18(21-19(26)14-2-6-16(7-3-14)24(28)29)23(22-13)10-11-32-20(27)15-4-8-17(9-5-15)25(30)31/h2-9,12H,10-11H2,1H3,(H,21,26)
InChIKeyJQDQJQNJWGXABZ-UHFFFAOYSA-N
XLogP3.12
TPSA159.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

2-[5-[(4-fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 45284644
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78837818
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 55567376
3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 1118991
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(phenoxymethyl)benzamide
CID 55508215
N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide
CID 86261834
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507983
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 19294436

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate?
The IUPAC name of 2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate (CID 2315647) is 2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate?
The canonical SMILES for 2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate is Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(CCOC(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate?
The InChIKey is JQDQJQNJWGXABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O7/c1-13-12-18(21-19(26)14-2-6-16(7-3-14)24(28)29)23(22-13)10-11-32-20(27)15-4-8-17(9-5-15)25(30)31/h2-9,12H,10-11H2,1H3,(H,21,26).
What are the key properties of 2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate?
2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate has a molecular weight of 439.38 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate is sourced from PubChem (CID 2315647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).