N-methyl-N'-[(6Z)-6-[(methylideneamino)methylidene]-3-pyrazol-4-ylidenecyclohexa-1,4-dien-1-yl]methanediamine

C13H15N5 — CID 129273216

IUPACN-methyl-N'-[(6Z)-6-[(methylideneamino)methylidene]-3-pyrazol-4-ylidenecyclohexa-1,4-dien-1-yl]methanediamine
SMILESC=N/C=c1/ccc(=C2C=NN=C2)cc1NCNC
InChIInChI=1S/C13H15N5/c1-14-6-11-4-3-10(12-7-17-18-8-12)5-13(11)16-9-15-2/h3-8,15-16H,1,9H2,2H3/b11-6-
InChIKeyVVXYSKOBGFXJSU-WDZFZDKYSA-N
MW241.30 g/mol
LogP-0.07
Rot. Bonds4

About N-methyl-N'-[(6Z)-6-[(methylideneamino)methylidene]-3-pyrazol-4-ylidenecyclohexa-1,4-dien-1-yl]methanediamine

N-methyl-N'-[(6Z)-6-[(methylideneamino)methylidene]-3-pyrazol-4-ylidenecyclohexa-1,4-dien-1-yl]methanediamine (PubChem CID 129273216) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is N-methyl-N'-[(6Z)-6-[(methylideneamino)methylidene]-3-pyrazol-4-ylidenecyclohexa-1,4-dien-1-yl]methanediamine.

Molecular Properties

Compound NameN-methyl-N'-[(6Z)-6-[(methylideneamino)methylidene]-3-pyrazol-4-ylidenecyclohexa-1,4-dien-1-yl]methanediamine
PubChem CID129273216
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC NameN-methyl-N'-[(6Z)-6-[(methylideneamino)methylidene]-3-pyrazol-4-ylidenecyclohexa-1,4-dien-1-yl]methanediamine
SMILESC=N/C=c1/ccc(=C2C=NN=C2)cc1NCNC
InChIInChI=1S/C13H15N5/c1-14-6-11-4-3-10(12-7-17-18-8-12)5-13(11)16-9-15-2/h3-8,15-16H,1,9H2,2H3/b11-6-
InChIKeyVVXYSKOBGFXJSU-WDZFZDKYSA-N
XLogP-0.07
TPSA61.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[(6Z)-6-[(methylideneamino)methylidene]-3-pyrazol-4-ylidenecyclohexa-1,4-dien-1-yl]methanediamine?
The IUPAC name of N-methyl-N'-[(6Z)-6-[(methylideneamino)methylidene]-3-pyrazol-4-ylidenecyclohexa-1,4-dien-1-yl]methanediamine (CID 129273216) is N-methyl-N'-[(6Z)-6-[(methylideneamino)methylidene]-3-pyrazol-4-ylidenecyclohexa-1,4-dien-1-yl]methanediamine.
What is the SMILES notation for N-methyl-N'-[(6Z)-6-[(methylideneamino)methylidene]-3-pyrazol-4-ylidenecyclohexa-1,4-dien-1-yl]methanediamine?
The canonical SMILES for N-methyl-N'-[(6Z)-6-[(methylideneamino)methylidene]-3-pyrazol-4-ylidenecyclohexa-1,4-dien-1-yl]methanediamine is C=N/C=c1/ccc(=C2C=NN=C2)cc1NCNC.
What is the InChIKey of N-methyl-N'-[(6Z)-6-[(methylideneamino)methylidene]-3-pyrazol-4-ylidenecyclohexa-1,4-dien-1-yl]methanediamine?
The InChIKey is VVXYSKOBGFXJSU-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H15N5/c1-14-6-11-4-3-10(12-7-17-18-8-12)5-13(11)16-9-15-2/h3-8,15-16H,1,9H2,2H3/b11-6-.
What are the key properties of N-methyl-N'-[(6Z)-6-[(methylideneamino)methylidene]-3-pyrazol-4-ylidenecyclohexa-1,4-dien-1-yl]methanediamine?
N-methyl-N'-[(6Z)-6-[(methylideneamino)methylidene]-3-pyrazol-4-ylidenecyclohexa-1,4-dien-1-yl]methanediamine has a molecular weight of 241.30 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[(6Z)-6-[(methylideneamino)methylidene]-3-pyrazol-4-ylidenecyclohexa-1,4-dien-1-yl]methanediamine is sourced from PubChem (CID 129273216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).