3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole

C12H17N5O2 — CID 66015885

IUPAC3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole
SMILESCCCc1nccn1-c1c([N+](=O)[O-])c(CC)nn1C
InChIInChI=1S/C12H17N5O2/c1-4-6-10-13-7-8-16(10)12-11(17(18)19)9(5-2)14-15(12)3/h7-8H,4-6H2,1-3H3
InChIKeyKRWOCCZHRVPVGN-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.03
Rot. Bonds5

About 3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole

3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole (PubChem CID 66015885) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole.

Molecular Properties

Compound Name3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole
PubChem CID66015885
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole
SMILESCCCc1nccn1-c1c([N+](=O)[O-])c(CC)nn1C
InChIInChI=1S/C12H17N5O2/c1-4-6-10-13-7-8-16(10)12-11(17(18)19)9(5-2)14-15(12)3/h7-8H,4-6H2,1-3H3
InChIKeyKRWOCCZHRVPVGN-UHFFFAOYSA-N
XLogP2.03
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.03
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-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole?
The IUPAC name of 3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole (CID 66015885) is 3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole.
What is the SMILES notation for 3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole?
The canonical SMILES for 3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole is CCCc1nccn1-c1c([N+](=O)[O-])c(CC)nn1C.
What is the InChIKey of 3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole?
The InChIKey is KRWOCCZHRVPVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-4-6-10-13-7-8-16(10)12-11(17(18)19)9(5-2)14-15(12)3/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole?
3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole has a molecular weight of 263.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole is sourced from PubChem (CID 66015885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).