(3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate

C14H15N3O4 — CID 86786191

IUPAC(3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate
SMILESCCn1cc(C(=O)OCc2ccc([N+](=O)[O-])c(C)c2)cn1
InChIInChI=1S/C14H15N3O4/c1-3-16-8-12(7-15-16)14(18)21-9-11-4-5-13(17(19)20)10(2)6-11/h4-8H,3,9H2,1-2H3
InChIKeySMMTYWIBCPORIQ-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.48
Rot. Bonds5

About (3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate

(3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate (PubChem CID 86786191) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate
PubChem CID86786191
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name(3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate
SMILESCCn1cc(C(=O)OCc2ccc([N+](=O)[O-])c(C)c2)cn1
InChIInChI=1S/C14H15N3O4/c1-3-16-8-12(7-15-16)14(18)21-9-11-4-5-13(17(19)20)10(2)6-11/h4-8H,3,9H2,1-2H3
InChIKeySMMTYWIBCPORIQ-UHFFFAOYSA-N
XLogP2.48
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate?
The IUPAC name of (3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate (CID 86786191) is (3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate.
What is the SMILES notation for (3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate?
The canonical SMILES for (3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate is CCn1cc(C(=O)OCc2ccc([N+](=O)[O-])c(C)c2)cn1.
What is the InChIKey of (3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate?
The InChIKey is SMMTYWIBCPORIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-16-8-12(7-15-16)14(18)21-9-11-4-5-13(17(19)20)10(2)6-11/h4-8H,3,9H2,1-2H3.
What are the key properties of (3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate?
(3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 86786191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).