3-ethyl-1-methyl-4-[(Z)-2-nitroprop-1-enyl]pyrazole

C9H13N3O2 — CID 112670813

IUPAC3-ethyl-1-methyl-4-[(Z)-2-nitroprop-1-enyl]pyrazole
SMILESCCc1nn(C)cc1/C=C(/C)[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2/c1-4-9-8(6-11(3)10-9)5-7(2)12(13)14/h5-6H,4H2,1-3H3/b7-5-
InChIKeyOEHLGDWTPZWJHC-ALCCZGGFSA-N
MW195.22 g/mol
LogP1.62
Rot. Bonds3

About 3-ethyl-1-methyl-4-[(Z)-2-nitroprop-1-enyl]pyrazole

3-ethyl-1-methyl-4-[(Z)-2-nitroprop-1-enyl]pyrazole (PubChem CID 112670813) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4-[(Z)-2-nitroprop-1-enyl]pyrazole.

Molecular Properties

Compound Name3-ethyl-1-methyl-4-[(Z)-2-nitroprop-1-enyl]pyrazole
PubChem CID112670813
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name3-ethyl-1-methyl-4-[(Z)-2-nitroprop-1-enyl]pyrazole
SMILESCCc1nn(C)cc1/C=C(/C)[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2/c1-4-9-8(6-11(3)10-9)5-7(2)12(13)14/h5-6H,4H2,1-3H3/b7-5-
InChIKeyOEHLGDWTPZWJHC-ALCCZGGFSA-N
XLogP1.62
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(Z)-2-nitroprop-1-enyl]pyrazole?
The IUPAC name of 3-ethyl-1-methyl-4-[(Z)-2-nitroprop-1-enyl]pyrazole (CID 112670813) is 3-ethyl-1-methyl-4-[(Z)-2-nitroprop-1-enyl]pyrazole.
What is the SMILES notation for 3-ethyl-1-methyl-4-[(Z)-2-nitroprop-1-enyl]pyrazole?
The canonical SMILES for 3-ethyl-1-methyl-4-[(Z)-2-nitroprop-1-enyl]pyrazole is CCc1nn(C)cc1/C=C(/C)[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-methyl-4-[(Z)-2-nitroprop-1-enyl]pyrazole?
The InChIKey is OEHLGDWTPZWJHC-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-4-9-8(6-11(3)10-9)5-7(2)12(13)14/h5-6H,4H2,1-3H3/b7-5-.
What are the key properties of 3-ethyl-1-methyl-4-[(Z)-2-nitroprop-1-enyl]pyrazole?
3-ethyl-1-methyl-4-[(Z)-2-nitroprop-1-enyl]pyrazole has a molecular weight of 195.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4-[(Z)-2-nitroprop-1-enyl]pyrazole is sourced from PubChem (CID 112670813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).