(2Z,4Z)-2-(1-methylpyrazol-4-yl)hexa-2,4-dien-1-imine

C10H13N3 — CID 122551014

IUPAC(2Z,4Z)-2-(1-methylpyrazol-4-yl)hexa-2,4-dien-1-imine
SMILES[H]/N=C/C(=C\C=C/C)c1cnn(C)c1
InChIInChI=1S/C10H13N3/c1-3-4-5-9(6-11)10-7-12-13(2)8-10/h3-8,11H,1-2H3/b4-3-,9-5+,11-6+
InChIKeyLYXJZDPRWYLECM-PUSCVOPTSA-N
MW175.23 g/mol
LogP2.03
Rot. Bonds3

About (2Z,4Z)-2-(1-methylpyrazol-4-yl)hexa-2,4-dien-1-imine

(2Z,4Z)-2-(1-methylpyrazol-4-yl)hexa-2,4-dien-1-imine (PubChem CID 122551014) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is (2Z,4Z)-2-(1-methylpyrazol-4-yl)hexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z,4Z)-2-(1-methylpyrazol-4-yl)hexa-2,4-dien-1-imine
PubChem CID122551014
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name(2Z,4Z)-2-(1-methylpyrazol-4-yl)hexa-2,4-dien-1-imine
SMILES[H]/N=C/C(=C\C=C/C)c1cnn(C)c1
InChIInChI=1S/C10H13N3/c1-3-4-5-9(6-11)10-7-12-13(2)8-10/h3-8,11H,1-2H3/b4-3-,9-5+,11-6+
InChIKeyLYXJZDPRWYLECM-PUSCVOPTSA-N
XLogP2.03
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-(1-methylpyrazol-4-yl)hexa-2,4-dien-1-imine?
The IUPAC name of (2Z,4Z)-2-(1-methylpyrazol-4-yl)hexa-2,4-dien-1-imine (CID 122551014) is (2Z,4Z)-2-(1-methylpyrazol-4-yl)hexa-2,4-dien-1-imine.
What is the SMILES notation for (2Z,4Z)-2-(1-methylpyrazol-4-yl)hexa-2,4-dien-1-imine?
The canonical SMILES for (2Z,4Z)-2-(1-methylpyrazol-4-yl)hexa-2,4-dien-1-imine is [H]/N=C/C(=C\C=C/C)c1cnn(C)c1.
What is the InChIKey of (2Z,4Z)-2-(1-methylpyrazol-4-yl)hexa-2,4-dien-1-imine?
The InChIKey is LYXJZDPRWYLECM-PUSCVOPTSA-N. The full InChI is InChI=1S/C10H13N3/c1-3-4-5-9(6-11)10-7-12-13(2)8-10/h3-8,11H,1-2H3/b4-3-,9-5+,11-6+.
What are the key properties of (2Z,4Z)-2-(1-methylpyrazol-4-yl)hexa-2,4-dien-1-imine?
(2Z,4Z)-2-(1-methylpyrazol-4-yl)hexa-2,4-dien-1-imine has a molecular weight of 175.23 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-(1-methylpyrazol-4-yl)hexa-2,4-dien-1-imine is sourced from PubChem (CID 122551014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).