(3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol

C17H18N4O — CID 163991353

IUPAC(3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol
SMILESC=C(/C=C\C=C(/C)c1ccncc1)C(O)Nc1ccnnc1
InChIInChI=1S/C17H18N4O/c1-13(15-6-9-18-10-7-15)4-3-5-14(2)17(22)21-16-8-11-19-20-12-16/h3-12,17,22H,2H2,1H3,(H,19,21)/b5-3-,13-4+
InChIKeyUAWPTYOSQSPPDY-OHOMROLUSA-N
MW294.36 g/mol
LogP2.82
Rot. Bonds6

About (3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol

(3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol (PubChem CID 163991353) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is (3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol.

Molecular Properties

Compound Name(3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol
PubChem CID163991353
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name(3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol
SMILESC=C(/C=C\C=C(/C)c1ccncc1)C(O)Nc1ccnnc1
InChIInChI=1S/C17H18N4O/c1-13(15-6-9-18-10-7-15)4-3-5-14(2)17(22)21-16-8-11-19-20-12-16/h3-12,17,22H,2H2,1H3,(H,19,21)/b5-3-,13-4+
InChIKeyUAWPTYOSQSPPDY-OHOMROLUSA-N
XLogP2.82
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol?
The IUPAC name of (3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol (CID 163991353) is (3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol.
What is the SMILES notation for (3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol?
The canonical SMILES for (3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol is C=C(/C=C\C=C(/C)c1ccncc1)C(O)Nc1ccnnc1.
What is the InChIKey of (3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol?
The InChIKey is UAWPTYOSQSPPDY-OHOMROLUSA-N. The full InChI is InChI=1S/C17H18N4O/c1-13(15-6-9-18-10-7-15)4-3-5-14(2)17(22)21-16-8-11-19-20-12-16/h3-12,17,22H,2H2,1H3,(H,19,21)/b5-3-,13-4+.
What are the key properties of (3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol?
(3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol has a molecular weight of 294.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2-methylidene-1-(pyridazin-4-ylamino)-6-pyridin-4-ylhepta-3,5-dien-1-ol is sourced from PubChem (CID 163991353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).