ethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate

C17H16N6O5 — CID 19263890

IUPACethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N6O5/c1-3-28-17(25)12-9-18-22(11-7-5-4-6-8-11)15(12)19-16(24)14-13(23(26)27)10-21(2)20-14/h4-10H,3H2,1-2H3,(H,19,24)
InChIKeyGZZNSLVNZSGODF-UHFFFAOYSA-N
MW384.35 g/mol
LogP1.94
Rot. Bonds6

About ethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 19263890) has the molecular formula C17H16N6O5 and a molecular weight of 384.35 g/mol. Its IUPAC name is ethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
PubChem CID19263890
Molecular FormulaC17H16N6O5
Molecular Weight384.35 g/mol
Exact Mass384.12
IUPAC Nameethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N6O5/c1-3-28-17(25)12-9-18-22(11-7-5-4-6-8-11)15(12)19-16(24)14-13(23(26)27)10-21(2)20-14/h4-10H,3H2,1-2H3,(H,19,24)
InChIKeyGZZNSLVNZSGODF-UHFFFAOYSA-N
XLogP1.94
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 51.94
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

ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108738641
ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19263185
ethyl 5-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19541749
ethyl 5-[(1-ethylpyrazole-4-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19281004
ethyl 5-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 19267616
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19475829
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 5-[(2,4-dichlorobenzoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 4547350
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383
ethyl 5-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 4227534

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate (CID 19263890) is ethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is GZZNSLVNZSGODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O5/c1-3-28-17(25)12-9-18-22(11-7-5-4-6-8-11)15(12)19-16(24)14-13(23(26)27)10-21(2)20-14/h4-10H,3H2,1-2H3,(H,19,24).
What are the key properties of ethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 384.35 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 19263890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).