N-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine

C9H11N3 — CID 123931148

IUPACN-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine
SMILESC=CC(=CN=C)c1cnn(C)c1
InChIInChI=1S/C9H11N3/c1-4-8(5-10-2)9-6-11-12(3)7-9/h4-7H,1-2H2,3H3
InChIKeyNHSUCESQFHOXBZ-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.65
Rot. Bonds3

About N-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine

N-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine (PubChem CID 123931148) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is N-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine
PubChem CID123931148
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC NameN-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine
SMILESC=CC(=CN=C)c1cnn(C)c1
InChIInChI=1S/C9H11N3/c1-4-8(5-10-2)9-6-11-12(3)7-9/h4-7H,1-2H2,3H3
InChIKeyNHSUCESQFHOXBZ-UHFFFAOYSA-N
XLogP1.65
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.65
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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Related Compounds

(1-methylpyrazol-4-yl)-piperidin-1-ylmethanimine
CID 65198115
4-but-1-en-2-yl-1-methylpyrazole
CID 89160989
1-methylpyrazole-4-carboxylate
CID 6979031
2-methyl-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 79190260
2-amino-1-(1-methylpyrazol-4-yl)propan-1-one
CID 82595197
fluoromethane;1-methylpyrazole-4-carboxamide
CID 158051819
N,N,1-trimethylpyrazole-4-carbothioamide
CID 163198763
4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid
CID 167636402
2-[(1-methylpyrazole-4-carbonyl)-prop-2-enylamino]acetic acid
CID 79264280
N-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 144857419
3-ethyl-1-(1-methylpyrazol-4-yl)pent-2-en-1-one
CID 103458627
(Z)-N-methyl-2-(2-methylhydrazinyl)-1-(1-methylpyrazol-4-yl)ethenamine
CID 155207342

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine?
The IUPAC name of N-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine (CID 123931148) is N-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine?
The canonical SMILES for N-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine is C=CC(=CN=C)c1cnn(C)c1.
What is the InChIKey of N-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine?
The InChIKey is NHSUCESQFHOXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-4-8(5-10-2)9-6-11-12(3)7-9/h4-7H,1-2H2,3H3.
What are the key properties of N-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine?
N-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine has a molecular weight of 161.21 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine is sourced from PubChem (CID 123931148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).