5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile

C13H14N4O — CID 100762021

IUPAC5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile
SMILESCCn1nc(OCc2ccccc2)c(C#N)c1N
InChIInChI=1S/C13H14N4O/c1-2-17-12(15)11(8-14)13(16-17)18-9-10-6-4-3-5-7-10/h3-7H,2,9,15H2,1H3
InChIKeyCCCGKBFPGYOODE-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.94
Rot. Bonds4

About 5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile

5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile (PubChem CID 100762021) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile
PubChem CID100762021
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile
SMILESCCn1nc(OCc2ccccc2)c(C#N)c1N
InChIInChI=1S/C13H14N4O/c1-2-17-12(15)11(8-14)13(16-17)18-9-10-6-4-3-5-7-10/h3-7H,2,9,15H2,1H3
InChIKeyCCCGKBFPGYOODE-UHFFFAOYSA-N
XLogP1.94
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764115
5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764765
5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile
CID 100763711
5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile
CID 100762587
5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765549
5-amino-3-[(3-methylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763103
5-amino-3-[(3-chlorophenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763119
5-amino-3-[(2-methoxyphenyl)methoxy]-1-pentylpyrazole-4-carbonitrile
CID 100763543
5-amino-1-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methoxy]pyrazole-4-carbonitrile
CID 100765180
5-amino-1-[(3-fluorophenyl)methyl]-3-[(2-methylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764922
5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763144
5-amino-3-[(4-fluorophenyl)methoxy]-1-propan-2-ylpyrazole-4-carbonitrile
CID 100762355

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile (CID 100762021) is 5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile is CCn1nc(OCc2ccccc2)c(C#N)c1N.
What is the InChIKey of 5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile?
The InChIKey is CCCGKBFPGYOODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-2-17-12(15)11(8-14)13(16-17)18-9-10-6-4-3-5-7-10/h3-7H,2,9,15H2,1H3.
What are the key properties of 5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile?
5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile is sourced from PubChem (CID 100762021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).