N-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide

C13H20N4O — CID 66121391

IUPACN-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)N(CC#N)C(C)C)n(CC)n1
InChIInChI=1S/C13H20N4O/c1-5-11-9-12(17(6-2)15-11)13(18)16(8-7-14)10(3)4/h9-10H,5-6,8H2,1-4H3
InChIKeyOPJRJQJVFOVOFN-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.84
Rot. Bonds5

About N-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide

N-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide (PubChem CID 66121391) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide
PubChem CID66121391
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC NameN-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)N(CC#N)C(C)C)n(CC)n1
InChIInChI=1S/C13H20N4O/c1-5-11-9-12(17(6-2)15-11)13(18)16(8-7-14)10(3)4/h9-10H,5-6,8H2,1-4H3
InChIKeyOPJRJQJVFOVOFN-UHFFFAOYSA-N
XLogP1.84
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide (CID 66121391) is N-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide is CCc1cc(C(=O)N(CC#N)C(C)C)n(CC)n1.
What is the InChIKey of N-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is OPJRJQJVFOVOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-5-11-9-12(17(6-2)15-11)13(18)16(8-7-14)10(3)4/h9-10H,5-6,8H2,1-4H3.
What are the key properties of N-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide?
N-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 248.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 66121391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).