ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate

C13H11Cl2N3O4 — CID 2988319

IUPACethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])nn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3O4/c1-2-22-13(19)11-6-12(18(20)21)16-17(11)7-8-3-4-9(14)10(15)5-8/h3-6H,2,7H2,1H3
InChIKeyBBWMQQNZDMOPNX-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.32
Rot. Bonds5

About ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate

ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate (PubChem CID 2988319) has the molecular formula C13H11Cl2N3O4 and a molecular weight of 344.15 g/mol. Its IUPAC name is ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate
PubChem CID2988319
Molecular FormulaC13H11Cl2N3O4
Molecular Weight344.15 g/mol
Exact Mass343.01
IUPAC Nameethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])nn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3O4/c1-2-22-13(19)11-6-12(18(20)21)16-17(11)7-8-3-4-9(14)10(15)5-8/h3-6H,2,7H2,1H3
InChIKeyBBWMQQNZDMOPNX-UHFFFAOYSA-N
XLogP3.32
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-ethyl-3-nitropyrazole-5-carboxylate
CID 119056313
1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid
CID 840107
ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate
CID 121374545
1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide
CID 22330338
1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid
CID 53396775
ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate
CID 162420898
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19393170
ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 22311024
ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate
CID 162420904
1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium
CID 18522124
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate
CID 22310857
methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1282948

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate (CID 2988319) is ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])nn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate?
The InChIKey is BBWMQQNZDMOPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O4/c1-2-22-13(19)11-6-12(18(20)21)16-17(11)7-8-3-4-9(14)10(15)5-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate?
ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate has a molecular weight of 344.15 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate is sourced from PubChem (CID 2988319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).