2-isocyano-N,N-dimethyl-2-(4-methyl-1H-pyrazol-5-yl)ethenamine

C9H12N4 — CID 123304406

IUPAC2-isocyano-N,N-dimethyl-2-(4-methyl-1H-pyrazol-5-yl)ethenamine
SMILES[C-]#[N+]C(=CN(C)C)c1[nH]ncc1C
InChIInChI=1S/C9H12N4/c1-7-5-11-12-9(7)8(10-2)6-13(3)4/h5-6H,1,3-4H3,(H,11,12)
InChIKeyWUXYBONIUVBWKH-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.50
Rot. Bonds2

About 2-isocyano-N,N-dimethyl-2-(4-methyl-1H-pyrazol-5-yl)ethenamine

2-isocyano-N,N-dimethyl-2-(4-methyl-1H-pyrazol-5-yl)ethenamine (PubChem CID 123304406) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-isocyano-N,N-dimethyl-2-(4-methyl-1H-pyrazol-5-yl)ethenamine.

Molecular Properties

Compound Name2-isocyano-N,N-dimethyl-2-(4-methyl-1H-pyrazol-5-yl)ethenamine
PubChem CID123304406
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name2-isocyano-N,N-dimethyl-2-(4-methyl-1H-pyrazol-5-yl)ethenamine
SMILES[C-]#[N+]C(=CN(C)C)c1[nH]ncc1C
InChIInChI=1S/C9H12N4/c1-7-5-11-12-9(7)8(10-2)6-13(3)4/h5-6H,1,3-4H3,(H,11,12)
InChIKeyWUXYBONIUVBWKH-UHFFFAOYSA-N
XLogP1.50
TPSA36.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-N,N-dimethyl-2-(4-methyl-1H-pyrazol-5-yl)ethenamine?
The IUPAC name of 2-isocyano-N,N-dimethyl-2-(4-methyl-1H-pyrazol-5-yl)ethenamine (CID 123304406) is 2-isocyano-N,N-dimethyl-2-(4-methyl-1H-pyrazol-5-yl)ethenamine.
What is the SMILES notation for 2-isocyano-N,N-dimethyl-2-(4-methyl-1H-pyrazol-5-yl)ethenamine?
The canonical SMILES for 2-isocyano-N,N-dimethyl-2-(4-methyl-1H-pyrazol-5-yl)ethenamine is [C-]#[N+]C(=CN(C)C)c1[nH]ncc1C.
What is the InChIKey of 2-isocyano-N,N-dimethyl-2-(4-methyl-1H-pyrazol-5-yl)ethenamine?
The InChIKey is WUXYBONIUVBWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-7-5-11-12-9(7)8(10-2)6-13(3)4/h5-6H,1,3-4H3,(H,11,12).
What are the key properties of 2-isocyano-N,N-dimethyl-2-(4-methyl-1H-pyrazol-5-yl)ethenamine?
2-isocyano-N,N-dimethyl-2-(4-methyl-1H-pyrazol-5-yl)ethenamine has a molecular weight of 176.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-N,N-dimethyl-2-(4-methyl-1H-pyrazol-5-yl)ethenamine is sourced from PubChem (CID 123304406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).