N-[(1Z)-1-[3-(1H-pyrazol-5-yl)phenyl]buta-1,3-dienyl]methanimine

C14H13N3 — CID 123959037

IUPACN-[(1Z)-1-[3-(1H-pyrazol-5-yl)phenyl]buta-1,3-dienyl]methanimine
SMILESC=C/C=C(\N=C)c1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C14H13N3/c1-3-5-13(15-2)11-6-4-7-12(10-11)14-8-9-16-17-14/h3-10H,1-2H2,(H,16,17)/b13-5-
InChIKeyQELPBOVPLPNVTM-ACAGNQJTSA-N
MW223.28 g/mol
LogP3.30
Rot. Bonds4

About N-[(1Z)-1-[3-(1H-pyrazol-5-yl)phenyl]buta-1,3-dienyl]methanimine

N-[(1Z)-1-[3-(1H-pyrazol-5-yl)phenyl]buta-1,3-dienyl]methanimine (PubChem CID 123959037) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is N-[(1Z)-1-[3-(1H-pyrazol-5-yl)phenyl]buta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z)-1-[3-(1H-pyrazol-5-yl)phenyl]buta-1,3-dienyl]methanimine
PubChem CID123959037
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC NameN-[(1Z)-1-[3-(1H-pyrazol-5-yl)phenyl]buta-1,3-dienyl]methanimine
SMILESC=C/C=C(\N=C)c1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C14H13N3/c1-3-5-13(15-2)11-6-4-7-12(10-11)14-8-9-16-17-14/h3-10H,1-2H2,(H,16,17)/b13-5-
InChIKeyQELPBOVPLPNVTM-ACAGNQJTSA-N
XLogP3.30
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(1Z)-1-[3-(1H-pyrazol-5-yl)phenyl]buta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z)-1-[3-(1H-pyrazol-5-yl)phenyl]buta-1,3-dienyl]methanimine (CID 123959037) is N-[(1Z)-1-[3-(1H-pyrazol-5-yl)phenyl]buta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z)-1-[3-(1H-pyrazol-5-yl)phenyl]buta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z)-1-[3-(1H-pyrazol-5-yl)phenyl]buta-1,3-dienyl]methanimine is C=C/C=C(\N=C)c1cccc(-c2ccn[nH]2)c1.
What is the InChIKey of N-[(1Z)-1-[3-(1H-pyrazol-5-yl)phenyl]buta-1,3-dienyl]methanimine?
The InChIKey is QELPBOVPLPNVTM-ACAGNQJTSA-N. The full InChI is InChI=1S/C14H13N3/c1-3-5-13(15-2)11-6-4-7-12(10-11)14-8-9-16-17-14/h3-10H,1-2H2,(H,16,17)/b13-5-.
What are the key properties of N-[(1Z)-1-[3-(1H-pyrazol-5-yl)phenyl]buta-1,3-dienyl]methanimine?
N-[(1Z)-1-[3-(1H-pyrazol-5-yl)phenyl]buta-1,3-dienyl]methanimine has a molecular weight of 223.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-[3-(1H-pyrazol-5-yl)phenyl]buta-1,3-dienyl]methanimine is sourced from PubChem (CID 123959037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).