(Z)-2-(1-methyl-3-nitrosopyrazol-4-yl)but-2-ene-1,4-diimine

C8H9N5O — CID 88992512

IUPAC(Z)-2-(1-methyl-3-nitrosopyrazol-4-yl)but-2-ene-1,4-diimine
SMILES[H]/N=C/C=C(\C=N\[H])c1cn(C)nc1N=O
InChIInChI=1S/C8H9N5O/c1-13-5-7(8(11-13)12-14)6(4-10)2-3-9/h2-5,9-10H,1H3/b6-2+,9-3+,10-4+
InChIKeyIKQGVTBYBCYUCV-QRXHDTGRSA-N
MW191.19 g/mol
LogP1.50
Rot. Bonds4

About (Z)-2-(1-methyl-3-nitrosopyrazol-4-yl)but-2-ene-1,4-diimine

(Z)-2-(1-methyl-3-nitrosopyrazol-4-yl)but-2-ene-1,4-diimine (PubChem CID 88992512) has the molecular formula C8H9N5O and a molecular weight of 191.19 g/mol. Its IUPAC name is (Z)-2-(1-methyl-3-nitrosopyrazol-4-yl)but-2-ene-1,4-diimine.

Molecular Properties

Compound Name(Z)-2-(1-methyl-3-nitrosopyrazol-4-yl)but-2-ene-1,4-diimine
PubChem CID88992512
Molecular FormulaC8H9N5O
Molecular Weight191.19 g/mol
Exact Mass191.08
IUPAC Name(Z)-2-(1-methyl-3-nitrosopyrazol-4-yl)but-2-ene-1,4-diimine
SMILES[H]/N=C/C=C(\C=N\[H])c1cn(C)nc1N=O
InChIInChI=1S/C8H9N5O/c1-13-5-7(8(11-13)12-14)6(4-10)2-3-9/h2-5,9-10H,1H3/b6-2+,9-3+,10-4+
InChIKeyIKQGVTBYBCYUCV-QRXHDTGRSA-N
XLogP1.50
TPSA94.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1-methyl-3-nitrosopyrazol-4-yl)but-2-ene-1,4-diimine?
The IUPAC name of (Z)-2-(1-methyl-3-nitrosopyrazol-4-yl)but-2-ene-1,4-diimine (CID 88992512) is (Z)-2-(1-methyl-3-nitrosopyrazol-4-yl)but-2-ene-1,4-diimine.
What is the SMILES notation for (Z)-2-(1-methyl-3-nitrosopyrazol-4-yl)but-2-ene-1,4-diimine?
The canonical SMILES for (Z)-2-(1-methyl-3-nitrosopyrazol-4-yl)but-2-ene-1,4-diimine is [H]/N=C/C=C(\C=N\[H])c1cn(C)nc1N=O.
What is the InChIKey of (Z)-2-(1-methyl-3-nitrosopyrazol-4-yl)but-2-ene-1,4-diimine?
The InChIKey is IKQGVTBYBCYUCV-QRXHDTGRSA-N. The full InChI is InChI=1S/C8H9N5O/c1-13-5-7(8(11-13)12-14)6(4-10)2-3-9/h2-5,9-10H,1H3/b6-2+,9-3+,10-4+.
What are the key properties of (Z)-2-(1-methyl-3-nitrosopyrazol-4-yl)but-2-ene-1,4-diimine?
(Z)-2-(1-methyl-3-nitrosopyrazol-4-yl)but-2-ene-1,4-diimine has a molecular weight of 191.19 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1-methyl-3-nitrosopyrazol-4-yl)but-2-ene-1,4-diimine is sourced from PubChem (CID 88992512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).