ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate

C16H13ClN4O4 — CID 135354688

IUPACethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN4O4/c1-2-25-16(22)15-14(21(23)24)9-20(19-15)8-10-3-4-13-11(5-10)6-12(17)7-18-13/h3-7,9H,2,8H2,1H3
InChIKeyGTOZAKAWGFMBFD-UHFFFAOYSA-N
MW360.76 g/mol
LogP3.22
Rot. Bonds5

About ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate

ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate (PubChem CID 135354688) has the molecular formula C16H13ClN4O4 and a molecular weight of 360.76 g/mol. Its IUPAC name is ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate
PubChem CID135354688
Molecular FormulaC16H13ClN4O4
Molecular Weight360.76 g/mol
Exact Mass360.06
IUPAC Nameethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN4O4/c1-2-25-16(22)15-14(21(23)24)9-20(19-15)8-10-3-4-13-11(5-10)6-12(17)7-18-13/h3-7,9H,2,8H2,1H3
InChIKeyGTOZAKAWGFMBFD-UHFFFAOYSA-N
XLogP3.22
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 53.22
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate (CID 135354688) is ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate is CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate?
The InChIKey is GTOZAKAWGFMBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4/c1-2-25-16(22)15-14(21(23)24)9-20(19-15)8-10-3-4-13-11(5-10)6-12(17)7-18-13/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate?
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate has a molecular weight of 360.76 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate is sourced from PubChem (CID 135354688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).