ethane;(2Z)-N-methyl-1-(4-methylpyrazol-1-yl)penta-2,4-dien-1-imine

C12H19N3 — CID 166471346

IUPACethane;(2Z)-N-methyl-1-(4-methylpyrazol-1-yl)penta-2,4-dien-1-imine
SMILESC=C/C=C\C(=N/C)n1cc(C)cn1.CC
InChIInChI=1S/C10H13N3.C2H6/c1-4-5-6-10(11-3)13-8-9(2)7-12-13;1-2/h4-8H,1H2,2-3H3;1-2H3/b6-5-,11-10+;
InChIKeyRIWVWKQTCJGTKR-WRVXOBNZSA-N
MW205.30 g/mol
LogP2.84
Rot. Bonds2

About ethane;(2Z)-N-methyl-1-(4-methylpyrazol-1-yl)penta-2,4-dien-1-imine

ethane;(2Z)-N-methyl-1-(4-methylpyrazol-1-yl)penta-2,4-dien-1-imine (PubChem CID 166471346) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is ethane;(2Z)-N-methyl-1-(4-methylpyrazol-1-yl)penta-2,4-dien-1-imine.

Molecular Properties

Compound Nameethane;(2Z)-N-methyl-1-(4-methylpyrazol-1-yl)penta-2,4-dien-1-imine
PubChem CID166471346
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Nameethane;(2Z)-N-methyl-1-(4-methylpyrazol-1-yl)penta-2,4-dien-1-imine
SMILESC=C/C=C\C(=N/C)n1cc(C)cn1.CC
InChIInChI=1S/C10H13N3.C2H6/c1-4-5-6-10(11-3)13-8-9(2)7-12-13;1-2/h4-8H,1H2,2-3H3;1-2H3/b6-5-,11-10+;
InChIKeyRIWVWKQTCJGTKR-WRVXOBNZSA-N
XLogP2.84
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(2Z)-N-methyl-1-(4-methylpyrazol-1-yl)penta-2,4-dien-1-imine?
The IUPAC name of ethane;(2Z)-N-methyl-1-(4-methylpyrazol-1-yl)penta-2,4-dien-1-imine (CID 166471346) is ethane;(2Z)-N-methyl-1-(4-methylpyrazol-1-yl)penta-2,4-dien-1-imine.
What is the SMILES notation for ethane;(2Z)-N-methyl-1-(4-methylpyrazol-1-yl)penta-2,4-dien-1-imine?
The canonical SMILES for ethane;(2Z)-N-methyl-1-(4-methylpyrazol-1-yl)penta-2,4-dien-1-imine is C=C/C=C\C(=N/C)n1cc(C)cn1.CC.
What is the InChIKey of ethane;(2Z)-N-methyl-1-(4-methylpyrazol-1-yl)penta-2,4-dien-1-imine?
The InChIKey is RIWVWKQTCJGTKR-WRVXOBNZSA-N. The full InChI is InChI=1S/C10H13N3.C2H6/c1-4-5-6-10(11-3)13-8-9(2)7-12-13;1-2/h4-8H,1H2,2-3H3;1-2H3/b6-5-,11-10+;.
What are the key properties of ethane;(2Z)-N-methyl-1-(4-methylpyrazol-1-yl)penta-2,4-dien-1-imine?
ethane;(2Z)-N-methyl-1-(4-methylpyrazol-1-yl)penta-2,4-dien-1-imine has a molecular weight of 205.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z)-N-methyl-1-(4-methylpyrazol-1-yl)penta-2,4-dien-1-imine is sourced from PubChem (CID 166471346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).