ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate

C14H18N6O2 — CID 167800983

IUPACethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2nc(C(C)(C)C)n[nH]2)nc1C#N
InChIInChI=1S/C14H18N6O2/c1-5-22-12(21)9-7-20(19-10(9)6-15)8-11-16-13(18-17-11)14(2,3)4/h7H,5,8H2,1-4H3,(H,16,17,18)
InChIKeyVPWFQVJWHRLIHH-UHFFFAOYSA-N
MW302.34 g/mol
LogP1.40
Rot. Bonds4

About ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate

ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate (PubChem CID 167800983) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate
PubChem CID167800983
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Nameethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2nc(C(C)(C)C)n[nH]2)nc1C#N
InChIInChI=1S/C14H18N6O2/c1-5-22-12(21)9-7-20(19-10(9)6-15)8-11-16-13(18-17-11)14(2,3)4/h7H,5,8H2,1-4H3,(H,16,17,18)
InChIKeyVPWFQVJWHRLIHH-UHFFFAOYSA-N
XLogP1.40
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 3-cyano-1-[(1-methylsulfonylcyclopropyl)methyl]pyrazole-4-carboxylate
CID 167954452
ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-iodopyrazole-4-carboxylate;methane
CID 161048059
1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane
CID 159831333
sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide
CID 161168669
sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane;hydroxide
CID 159571381
ethyl 2-cyano-5-methylpyridine-3-carboxylate
CID 117275747
ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 163216453
ethyl 2-tert-butyl-5-cyano-6-oxo-1H-pyridine-3-carboxylate
CID 14490480
3-cyano-1-propylpyrazole-4-carboxylic acid
CID 134178834
ethyl 5-bromo-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 134685207
ethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate
CID 79471825
(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate (CID 167800983) is ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2nc(C(C)(C)C)n[nH]2)nc1C#N.
What is the InChIKey of ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate?
The InChIKey is VPWFQVJWHRLIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-5-22-12(21)9-7-20(19-10(9)6-15)8-11-16-13(18-17-11)14(2,3)4/h7H,5,8H2,1-4H3,(H,16,17,18).
What are the key properties of ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate?
ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate has a molecular weight of 302.34 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-cyanopyrazole-4-carboxylate is sourced from PubChem (CID 167800983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).