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

C13H13FN4 — CID 100762004

IUPAC5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile
SMILESCCn1nc(Cc2cccc(F)c2)c(C#N)c1N
InChIInChI=1S/C13H13FN4/c1-2-18-13(16)11(8-15)12(17-18)7-9-4-3-5-10(14)6-9/h3-6H,2,7,16H2,1H3
InChIKeyGRZSBNRCNNPWHI-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.09
Rot. Bonds3

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

5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile (PubChem CID 100762004) has the molecular formula C13H13FN4 and a molecular weight of 244.27 g/mol. Its IUPAC name is 5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile
PubChem CID100762004
Molecular FormulaC13H13FN4
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile
SMILESCCn1nc(Cc2cccc(F)c2)c(C#N)c1N
InChIInChI=1S/C13H13FN4/c1-2-18-13(16)11(8-15)12(17-18)7-9-4-3-5-10(14)6-9/h3-6H,2,7,16H2,1H3
InChIKeyGRZSBNRCNNPWHI-UHFFFAOYSA-N
XLogP2.09
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-ethyl-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100761997
5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765635
5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764851
5-amino-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole-4-carbonitrile
CID 100764842
5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100764085
5-amino-3-[(3-methylphenyl)methyl]-1-propan-2-ylpyrazole-4-carbonitrile
CID 100762285
5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile
CID 100762129
5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile
CID 100762021
5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 133190163
5-amino-1-[(3-fluorophenyl)methyl]-3-[(2-methylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764922
5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764754
5-amino-3-(naphthalen-1-ylmethyl)-1-propylpyrazole-4-carbonitrile
CID 100762155

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile (CID 100762004) is 5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile is CCn1nc(Cc2cccc(F)c2)c(C#N)c1N.
What is the InChIKey of 5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The InChIKey is GRZSBNRCNNPWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4/c1-2-18-13(16)11(8-15)12(17-18)7-9-4-3-5-10(14)6-9/h3-6H,2,7,16H2,1H3.
What are the key properties of 5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile?
5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile has a molecular weight of 244.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 100762004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).