N-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine

C10H12ClN3 — CID 129169287

IUPACN-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine
SMILESC=N/C=C\C=C(/C)n1cc(C)c(Cl)n1
InChIInChI=1S/C10H12ClN3/c1-8-7-14(13-10(8)11)9(2)5-4-6-12-3/h4-7H,3H2,1-2H3/b6-4-,9-5+
InChIKeyPQFQHHMCOVCRQG-QUNSIMLLSA-N
MW209.68 g/mol
LogP2.92
Rot. Bonds3

About N-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine

N-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine (PubChem CID 129169287) has the molecular formula C10H12ClN3 and a molecular weight of 209.68 g/mol. Its IUPAC name is N-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine
PubChem CID129169287
Molecular FormulaC10H12ClN3
Molecular Weight209.68 g/mol
Exact Mass209.07
IUPAC NameN-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine
SMILESC=N/C=C\C=C(/C)n1cc(C)c(Cl)n1
InChIInChI=1S/C10H12ClN3/c1-8-7-14(13-10(8)11)9(2)5-4-6-12-3/h4-7H,3H2,1-2H3/b6-4-,9-5+
InChIKeyPQFQHHMCOVCRQG-QUNSIMLLSA-N
XLogP2.92
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.92
H-Bond Donors ≤ 50
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 N-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine (CID 129169287) is N-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine is C=N/C=C\C=C(/C)n1cc(C)c(Cl)n1.
What is the InChIKey of N-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine?
The InChIKey is PQFQHHMCOVCRQG-QUNSIMLLSA-N. The full InChI is InChI=1S/C10H12ClN3/c1-8-7-14(13-10(8)11)9(2)5-4-6-12-3/h4-7H,3H2,1-2H3/b6-4-,9-5+.
What are the key properties of N-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine?
N-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine has a molecular weight of 209.68 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-4-(3-chloro-4-methylpyrazol-1-yl)penta-1,3-dienyl]methanimine is sourced from PubChem (CID 129169287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).