ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate

C13H14N4O5 — CID 14085378

IUPACethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)C(C(N)=O)C1
InChIInChI=1S/C13H14N4O5/c1-2-22-13(19)10-7-11(12(14)18)16(15-10)8-4-3-5-9(6-8)17(20)21/h3-6,11H,2,7H2,1H3,(H2,14,18)
InChIKeyJGJALUPJRQJWQQ-UHFFFAOYSA-N
MW306.28 g/mol
LogP0.58
Rot. Bonds5

About ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate

ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 14085378) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID14085378
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Nameethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)C(C(N)=O)C1
InChIInChI=1S/C13H14N4O5/c1-2-22-13(19)10-7-11(12(14)18)16(15-10)8-4-3-5-9(6-8)17(20)21/h3-6,11H,2,7H2,1H3,(H2,14,18)
InChIKeyJGJALUPJRQJWQQ-UHFFFAOYSA-N
XLogP0.58
TPSA128.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 50.58
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

(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 95657417
(3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
CID 95657292
5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
CID 75358007
methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95597362
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158
ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate
CID 102441700
prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 94026024
2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 75357973
ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56507125
ethyl 3-(3,3-dimethylmorpholine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508535
ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508277
ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018

Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate (CID 14085378) is ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)C(C(N)=O)C1.
What is the InChIKey of ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is JGJALUPJRQJWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5/c1-2-22-13(19)10-7-11(12(14)18)16(15-10)8-4-3-5-9(6-8)17(20)21/h3-6,11H,2,7H2,1H3,(H2,14,18).
What are the key properties of ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 306.28 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 14085378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).