ethyl 4-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]benzoate

C15H16N4O5 — CID 841384

IUPACethyl 4-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1
InChIInChI=1S/C15H16N4O5/c1-4-24-15(21)10-5-7-11(8-6-10)16-14(20)13-12(19(22)23)9(2)17-18(13)3/h5-8H,4H2,1-3H3,(H,16,20)
InChIKeyAQLSWHBZTBASRU-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.07
Rot. Bonds5

About ethyl 4-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]benzoate

ethyl 4-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]benzoate (PubChem CID 841384) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is ethyl 4-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]benzoate
PubChem CID841384
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Nameethyl 4-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1
InChIInChI=1S/C15H16N4O5/c1-4-24-15(21)10-5-7-11(8-6-10)16-14(20)13-12(19(22)23)9(2)17-18(13)3/h5-8H,4H2,1-3H3,(H,16,20)
InChIKeyAQLSWHBZTBASRU-UHFFFAOYSA-N
XLogP2.07
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-{[(1-Methyl-4-nitro-1h-pyrazol-5-yl)carbonyl]amino}benzoic acid
CID 558222
methyl 3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 5227819
Methylethyl 4-(3,5-dimethyl-4-nitropyrazolyl)benzoate
CID 6490035
4-[(2-Ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
CID 841888
ethyl 4-({[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]carbonyl}amino)benzoate
CID 972049
methyl 2-{[(1-benzyl-3-nitro-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 12005080
ethyl 4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 703694
Methyl 4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido)benzoate
CID 856356
Methyl 2-[4-(5-methyl-3-nitro-1H-pyrazol-1-YL)butanamido]benzoate
CID 5054321
[2-(2-Nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 3588478
Ethyl 4-[3-(3,5-dimethyl-1H-pyrazol-1-YL)butanamido]benzoate
CID 16026601
[2-(4-Nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4884963

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]benzoate (CID 841384) is ethyl 4-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1.
What is the InChIKey of ethyl 4-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]benzoate?
The InChIKey is AQLSWHBZTBASRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-4-24-15(21)10-5-7-11(8-6-10)16-14(20)13-12(19(22)23)9(2)17-18(13)3/h5-8H,4H2,1-3H3,(H,16,20).
What are the key properties of ethyl 4-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]benzoate?
ethyl 4-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]benzoate has a molecular weight of 332.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 841384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).