5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole

C13H15N3O3 — CID 177221817

IUPAC5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole
SMILESCOc1c(C(C[N+](=O)[O-])c2ccccc2)cnn1C
InChIInChI=1S/C13H15N3O3/c1-15-13(19-2)11(8-14-15)12(9-16(17)18)10-6-4-3-5-7-10/h3-8,12H,9H2,1-2H3
InChIKeyVUUKYXDNVNRPRZ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.84
Rot. Bonds5

About 5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole

5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole (PubChem CID 177221817) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole.

Molecular Properties

Compound Name5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole
PubChem CID177221817
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole
SMILESCOc1c(C(C[N+](=O)[O-])c2ccccc2)cnn1C
InChIInChI=1S/C13H15N3O3/c1-15-13(19-2)11(8-14-15)12(9-16(17)18)10-6-4-3-5-7-10/h3-8,12H,9H2,1-2H3
InChIKeyVUUKYXDNVNRPRZ-UHFFFAOYSA-N
XLogP1.84
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole?
The IUPAC name of 5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole (CID 177221817) is 5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole.
What is the SMILES notation for 5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole?
The canonical SMILES for 5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole is COc1c(C(C[N+](=O)[O-])c2ccccc2)cnn1C.
What is the InChIKey of 5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole?
The InChIKey is VUUKYXDNVNRPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-15-13(19-2)11(8-14-15)12(9-16(17)18)10-6-4-3-5-7-10/h3-8,12H,9H2,1-2H3.
What are the key properties of 5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole?
5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole has a molecular weight of 261.28 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole is sourced from PubChem (CID 177221817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).