ethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate

C13H17N3O2 — CID 14397938

IUPACethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2(C)CCCC2)c1C#N
InChIInChI=1S/C13H17N3O2/c1-3-18-12(17)10-9-15-16(11(10)8-14)13(2)6-4-5-7-13/h9H,3-7H2,1-2H3
InChIKeyQVOFXVKSCOYYJE-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.22
Rot. Bonds3

About ethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate

ethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate (PubChem CID 14397938) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is ethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate
PubChem CID14397938
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nameethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2(C)CCCC2)c1C#N
InChIInChI=1S/C13H17N3O2/c1-3-18-12(17)10-9-15-16(11(10)8-14)13(2)6-4-5-7-13/h9H,3-7H2,1-2H3
InChIKeyQVOFXVKSCOYYJE-UHFFFAOYSA-N
XLogP2.22
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate (CID 14397938) is ethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2(C)CCCC2)c1C#N.
What is the InChIKey of ethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate?
The InChIKey is QVOFXVKSCOYYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-18-12(17)10-9-15-16(11(10)8-14)13(2)6-4-5-7-13/h9H,3-7H2,1-2H3.
What are the key properties of ethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate?
ethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate has a molecular weight of 247.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-1-(1-methylcyclopentyl)pyrazole-4-carboxylate is sourced from PubChem (CID 14397938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).