N-[1-(5-isocyano-3-pyridinyl)-3-methylpyrazol-4-yl]-N-methylacetamide

C13H13N5O — CID 160679453

IUPACN-[1-(5-isocyano-3-pyridinyl)-3-methylpyrazol-4-yl]-N-methylacetamide
SMILES[C-]#[N+]c1cncc(-n2cc(N(C)C(C)=O)c(C)n2)c1
InChIInChI=1S/C13H13N5O/c1-9-13(17(4)10(2)19)8-18(16-9)12-5-11(14-3)6-15-7-12/h5-8H,1-2,4H3
InChIKeyRNYGICIOZILHMO-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.11
Rot. Bonds2

About N-[1-(5-isocyano-3-pyridinyl)-3-methylpyrazol-4-yl]-N-methylacetamide

N-[1-(5-isocyano-3-pyridinyl)-3-methylpyrazol-4-yl]-N-methylacetamide (PubChem CID 160679453) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is N-[1-(5-isocyano-3-pyridinyl)-3-methylpyrazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(5-isocyano-3-pyridinyl)-3-methylpyrazol-4-yl]-N-methylacetamide
PubChem CID160679453
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC NameN-[1-(5-isocyano-3-pyridinyl)-3-methylpyrazol-4-yl]-N-methylacetamide
SMILES[C-]#[N+]c1cncc(-n2cc(N(C)C(C)=O)c(C)n2)c1
InChIInChI=1S/C13H13N5O/c1-9-13(17(4)10(2)19)8-18(16-9)12-5-11(14-3)6-15-7-12/h5-8H,1-2,4H3
InChIKeyRNYGICIOZILHMO-UHFFFAOYSA-N
XLogP2.11
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-[1-(5-isocyano-3-pyridinyl)-3-methylpyrazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-(5-isocyano-3-pyridinyl)-3-methylpyrazol-4-yl]-N-methylacetamide (CID 160679453) is N-[1-(5-isocyano-3-pyridinyl)-3-methylpyrazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-(5-isocyano-3-pyridinyl)-3-methylpyrazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-(5-isocyano-3-pyridinyl)-3-methylpyrazol-4-yl]-N-methylacetamide is [C-]#[N+]c1cncc(-n2cc(N(C)C(C)=O)c(C)n2)c1.
What is the InChIKey of N-[1-(5-isocyano-3-pyridinyl)-3-methylpyrazol-4-yl]-N-methylacetamide?
The InChIKey is RNYGICIOZILHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-9-13(17(4)10(2)19)8-18(16-9)12-5-11(14-3)6-15-7-12/h5-8H,1-2,4H3.
What are the key properties of N-[1-(5-isocyano-3-pyridinyl)-3-methylpyrazol-4-yl]-N-methylacetamide?
N-[1-(5-isocyano-3-pyridinyl)-3-methylpyrazol-4-yl]-N-methylacetamide has a molecular weight of 255.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-isocyano-3-pyridinyl)-3-methylpyrazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 160679453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).