(2Z,5E)-5-[(4,5-dimethyl-1H-pyrazol-3-yl)methylidene]-4-methyl-N'-(methylideneamino)hepta-2,6-dienimidamide

C15H21N5 — CID 139323763

IUPAC(2Z,5E)-5-[(4,5-dimethyl-1H-pyrazol-3-yl)methylidene]-4-methyl-N'-(methylideneamino)hepta-2,6-dienimidamide
SMILESC=C/C(=C\c1n[nH]c(C)c1C)C(C)/C=C\C(N)=NN=C
InChIInChI=1S/C15H21N5/c1-6-13(9-14-11(3)12(4)18-19-14)10(2)7-8-15(16)20-17-5/h6-10H,1,5H2,2-4H3,(H2,16,20)(H,18,19)/b8-7-,13-9+
InChIKeyNRKJNOXNSPOLBJ-XTYDYKDCSA-N
MW271.37 g/mol
LogP2.76
Rot. Bonds6

About (2Z,5E)-5-[(4,5-dimethyl-1H-pyrazol-3-yl)methylidene]-4-methyl-N'-(methylideneamino)hepta-2,6-dienimidamide

(2Z,5E)-5-[(4,5-dimethyl-1H-pyrazol-3-yl)methylidene]-4-methyl-N'-(methylideneamino)hepta-2,6-dienimidamide (PubChem CID 139323763) has the molecular formula C15H21N5 and a molecular weight of 271.37 g/mol. Its IUPAC name is (2Z,5E)-5-[(4,5-dimethyl-1H-pyrazol-3-yl)methylidene]-4-methyl-N'-(methylideneamino)hepta-2,6-dienimidamide.

Molecular Properties

Compound Name(2Z,5E)-5-[(4,5-dimethyl-1H-pyrazol-3-yl)methylidene]-4-methyl-N'-(methylideneamino)hepta-2,6-dienimidamide
PubChem CID139323763
Molecular FormulaC15H21N5
Molecular Weight271.37 g/mol
Exact Mass271.18
IUPAC Name(2Z,5E)-5-[(4,5-dimethyl-1H-pyrazol-3-yl)methylidene]-4-methyl-N'-(methylideneamino)hepta-2,6-dienimidamide
SMILESC=C/C(=C\c1n[nH]c(C)c1C)C(C)/C=C\C(N)=NN=C
InChIInChI=1S/C15H21N5/c1-6-13(9-14-11(3)12(4)18-19-14)10(2)7-8-15(16)20-17-5/h6-10H,1,5H2,2-4H3,(H2,16,20)(H,18,19)/b8-7-,13-9+
InChIKeyNRKJNOXNSPOLBJ-XTYDYKDCSA-N
XLogP2.76
TPSA79.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-5-[(4,5-dimethyl-1H-pyrazol-3-yl)methylidene]-4-methyl-N'-(methylideneamino)hepta-2,6-dienimidamide?
The IUPAC name of (2Z,5E)-5-[(4,5-dimethyl-1H-pyrazol-3-yl)methylidene]-4-methyl-N'-(methylideneamino)hepta-2,6-dienimidamide (CID 139323763) is (2Z,5E)-5-[(4,5-dimethyl-1H-pyrazol-3-yl)methylidene]-4-methyl-N'-(methylideneamino)hepta-2,6-dienimidamide.
What is the SMILES notation for (2Z,5E)-5-[(4,5-dimethyl-1H-pyrazol-3-yl)methylidene]-4-methyl-N'-(methylideneamino)hepta-2,6-dienimidamide?
The canonical SMILES for (2Z,5E)-5-[(4,5-dimethyl-1H-pyrazol-3-yl)methylidene]-4-methyl-N'-(methylideneamino)hepta-2,6-dienimidamide is C=C/C(=C\c1n[nH]c(C)c1C)C(C)/C=C\C(N)=NN=C.
What is the InChIKey of (2Z,5E)-5-[(4,5-dimethyl-1H-pyrazol-3-yl)methylidene]-4-methyl-N'-(methylideneamino)hepta-2,6-dienimidamide?
The InChIKey is NRKJNOXNSPOLBJ-XTYDYKDCSA-N. The full InChI is InChI=1S/C15H21N5/c1-6-13(9-14-11(3)12(4)18-19-14)10(2)7-8-15(16)20-17-5/h6-10H,1,5H2,2-4H3,(H2,16,20)(H,18,19)/b8-7-,13-9+.
What are the key properties of (2Z,5E)-5-[(4,5-dimethyl-1H-pyrazol-3-yl)methylidene]-4-methyl-N'-(methylideneamino)hepta-2,6-dienimidamide?
(2Z,5E)-5-[(4,5-dimethyl-1H-pyrazol-3-yl)methylidene]-4-methyl-N'-(methylideneamino)hepta-2,6-dienimidamide has a molecular weight of 271.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-5-[(4,5-dimethyl-1H-pyrazol-3-yl)methylidene]-4-methyl-N'-(methylideneamino)hepta-2,6-dienimidamide is sourced from PubChem (CID 139323763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).