5-amino-1-ethyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile

C13H13FN4O — CID 100762052

IUPAC5-amino-1-ethyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile
SMILESCCn1nc(OCc2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C13H13FN4O/c1-2-18-12(16)11(7-15)13(17-18)19-8-9-3-5-10(14)6-4-9/h3-6H,2,8,16H2,1H3
InChIKeyWBXMMKVPANBYIT-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.07
Rot. Bonds4

About 5-amino-1-ethyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile

5-amino-1-ethyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile (PubChem CID 100762052) has the molecular formula C13H13FN4O and a molecular weight of 260.27 g/mol. Its IUPAC name is 5-amino-1-ethyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-ethyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile
PubChem CID100762052
Molecular FormulaC13H13FN4O
Molecular Weight260.27 g/mol
Exact Mass260.11
IUPAC Name5-amino-1-ethyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile
SMILESCCn1nc(OCc2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C13H13FN4O/c1-2-18-12(16)11(7-15)13(17-18)19-8-9-3-5-10(14)6-4-9/h3-6H,2,8,16H2,1H3
InChIKeyWBXMMKVPANBYIT-UHFFFAOYSA-N
XLogP2.07
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-ethyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-ethyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile (CID 100762052) is 5-amino-1-ethyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-ethyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-ethyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile is CCn1nc(OCc2ccc(F)cc2)c(C#N)c1N.
What is the InChIKey of 5-amino-1-ethyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile?
The InChIKey is WBXMMKVPANBYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O/c1-2-18-12(16)11(7-15)13(17-18)19-8-9-3-5-10(14)6-4-9/h3-6H,2,8,16H2,1H3.
What are the key properties of 5-amino-1-ethyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile?
5-amino-1-ethyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile has a molecular weight of 260.27 g/mol, XLogP of 2.07, 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-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile is sourced from PubChem (CID 100762052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).