2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide

C14H22N4O — CID 62040091

IUPAC2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
SMILESCCC(C#N)(CC)C(=O)NCCCc1cn[nH]c1C
InChIInChI=1S/C14H22N4O/c1-4-14(5-2,10-15)13(19)16-8-6-7-12-9-17-18-11(12)3/h9H,4-8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyXHWRXRUPLYRLRU-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.10
Rot. Bonds7

About 2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide

2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide (PubChem CID 62040091) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide.

Molecular Properties

Compound Name2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
PubChem CID62040091
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
SMILESCCC(C#N)(CC)C(=O)NCCCc1cn[nH]c1C
InChIInChI=1S/C14H22N4O/c1-4-14(5-2,10-15)13(19)16-8-6-7-12-9-17-18-11(12)3/h9H,4-8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyXHWRXRUPLYRLRU-UHFFFAOYSA-N
XLogP2.10
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide?
The IUPAC name of 2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide (CID 62040091) is 2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide.
What is the SMILES notation for 2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide?
The canonical SMILES for 2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide is CCC(C#N)(CC)C(=O)NCCCc1cn[nH]c1C.
What is the InChIKey of 2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide?
The InChIKey is XHWRXRUPLYRLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-4-14(5-2,10-15)13(19)16-8-6-7-12-9-17-18-11(12)3/h9H,4-8H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide?
2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide has a molecular weight of 262.36 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide is sourced from PubChem (CID 62040091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).