2-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]-5-fluorobenzonitrile

C13H14FN5 — CID 82014680

IUPAC2-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]-5-fluorobenzonitrile
SMILESCCn1nc(C)c(N)c1Nc1ccc(F)cc1C#N
InChIInChI=1S/C13H14FN5/c1-3-19-13(12(16)8(2)18-19)17-11-5-4-10(14)6-9(11)7-15/h4-6,17H,3,16H2,1-2H3
InChIKeyBNFKLCSMJJIKEL-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.55
Rot. Bonds3

About 2-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]-5-fluorobenzonitrile

2-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]-5-fluorobenzonitrile (PubChem CID 82014680) has the molecular formula C13H14FN5 and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]-5-fluorobenzonitrile
PubChem CID82014680
Molecular FormulaC13H14FN5
Molecular Weight259.29 g/mol
Exact Mass259.12
IUPAC Name2-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]-5-fluorobenzonitrile
SMILESCCn1nc(C)c(N)c1Nc1ccc(F)cc1C#N
InChIInChI=1S/C13H14FN5/c1-3-19-13(12(16)8(2)18-19)17-11-5-4-10(14)6-9(11)7-15/h4-6,17H,3,16H2,1-2H3
InChIKeyBNFKLCSMJJIKEL-UHFFFAOYSA-N
XLogP2.55
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]-5-fluorobenzonitrile (CID 82014680) is 2-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]-5-fluorobenzonitrile is CCn1nc(C)c(N)c1Nc1ccc(F)cc1C#N.
What is the InChIKey of 2-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]-5-fluorobenzonitrile?
The InChIKey is BNFKLCSMJJIKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5/c1-3-19-13(12(16)8(2)18-19)17-11-5-4-10(14)6-9(11)7-15/h4-6,17H,3,16H2,1-2H3.
What are the key properties of 2-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]-5-fluorobenzonitrile?
2-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]-5-fluorobenzonitrile has a molecular weight of 259.29 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 82014680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).