acetaldehyde;(4Z)-4-ethylidene-2-methyl-N-[(Z)-prop-1-enyl]pyrazol-3-imine

C11H17N3O — CID 144894466

IUPACacetaldehyde;(4Z)-4-ethylidene-2-methyl-N-[(Z)-prop-1-enyl]pyrazol-3-imine
SMILESC/C=C\N=C1C(=C\C)/C=NN/1C.CC=O
InChIInChI=1S/C9H13N3.C2H4O/c1-4-6-10-9-8(5-2)7-11-12(9)3;1-2-3/h4-7H,1-3H3;2H,1H3/b6-4-,8-5-,10-9+;
InChIKeyNCXXLJHPYKWHEQ-GAJWTWBLSA-N
MW207.28 g/mol
LogP2.00
Rot. Bonds1

About acetaldehyde;(4Z)-4-ethylidene-2-methyl-N-[(Z)-prop-1-enyl]pyrazol-3-imine

acetaldehyde;(4Z)-4-ethylidene-2-methyl-N-[(Z)-prop-1-enyl]pyrazol-3-imine (PubChem CID 144894466) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is acetaldehyde;(4Z)-4-ethylidene-2-methyl-N-[(Z)-prop-1-enyl]pyrazol-3-imine.

Molecular Properties

Compound Nameacetaldehyde;(4Z)-4-ethylidene-2-methyl-N-[(Z)-prop-1-enyl]pyrazol-3-imine
PubChem CID144894466
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Nameacetaldehyde;(4Z)-4-ethylidene-2-methyl-N-[(Z)-prop-1-enyl]pyrazol-3-imine
SMILESC/C=C\N=C1C(=C\C)/C=NN/1C.CC=O
InChIInChI=1S/C9H13N3.C2H4O/c1-4-6-10-9-8(5-2)7-11-12(9)3;1-2-3/h4-7H,1-3H3;2H,1H3/b6-4-,8-5-,10-9+;
InChIKeyNCXXLJHPYKWHEQ-GAJWTWBLSA-N
XLogP2.00
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(4Z)-4-ethylidene-2-methyl-N-[(Z)-prop-1-enyl]pyrazol-3-imine?
The IUPAC name of acetaldehyde;(4Z)-4-ethylidene-2-methyl-N-[(Z)-prop-1-enyl]pyrazol-3-imine (CID 144894466) is acetaldehyde;(4Z)-4-ethylidene-2-methyl-N-[(Z)-prop-1-enyl]pyrazol-3-imine.
What is the SMILES notation for acetaldehyde;(4Z)-4-ethylidene-2-methyl-N-[(Z)-prop-1-enyl]pyrazol-3-imine?
The canonical SMILES for acetaldehyde;(4Z)-4-ethylidene-2-methyl-N-[(Z)-prop-1-enyl]pyrazol-3-imine is C/C=C\N=C1C(=C\C)/C=NN/1C.CC=O.
What is the InChIKey of acetaldehyde;(4Z)-4-ethylidene-2-methyl-N-[(Z)-prop-1-enyl]pyrazol-3-imine?
The InChIKey is NCXXLJHPYKWHEQ-GAJWTWBLSA-N. The full InChI is InChI=1S/C9H13N3.C2H4O/c1-4-6-10-9-8(5-2)7-11-12(9)3;1-2-3/h4-7H,1-3H3;2H,1H3/b6-4-,8-5-,10-9+;.
What are the key properties of acetaldehyde;(4Z)-4-ethylidene-2-methyl-N-[(Z)-prop-1-enyl]pyrazol-3-imine?
acetaldehyde;(4Z)-4-ethylidene-2-methyl-N-[(Z)-prop-1-enyl]pyrazol-3-imine has a molecular weight of 207.28 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(4Z)-4-ethylidene-2-methyl-N-[(Z)-prop-1-enyl]pyrazol-3-imine is sourced from PubChem (CID 144894466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).