N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide

C8H10N4O — CID 103117795

IUPACN-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCCC#N)n1
InChIInChI=1S/C8H10N4O/c1-12-6-3-7(11-12)8(13)10-5-2-4-9/h3,6H,2,5H2,1H3,(H,10,13)
InChIKeyIDGGAWVUSBHBQP-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.06
Rot. Bonds3

About N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide

N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide (PubChem CID 103117795) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide
PubChem CID103117795
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC NameN-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCCC#N)n1
InChIInChI=1S/C8H10N4O/c1-12-6-3-7(11-12)8(13)10-5-2-4-9/h3,6H,2,5H2,1H3,(H,10,13)
InChIKeyIDGGAWVUSBHBQP-UHFFFAOYSA-N
XLogP0.06
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide (CID 103117795) is N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)NCCC#N)n1.
What is the InChIKey of N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is IDGGAWVUSBHBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c1-12-6-3-7(11-12)8(13)10-5-2-4-9/h3,6H,2,5H2,1H3,(H,10,13).
What are the key properties of N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide?
N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 178.19 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 103117795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).