5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile

C13H13FN4O — CID 100764700

IUPAC5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile
SMILESCOCc1nn(Cc2ccccc2F)c(N)c1C#N
InChIInChI=1S/C13H13FN4O/c1-19-8-12-10(6-15)13(16)18(17-12)7-9-4-2-3-5-11(9)14/h2-5H,7-8,16H2,1H3
InChIKeyPBNZJJQHSONCIJ-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.67
Rot. Bonds4

About 5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile

5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile (PubChem CID 100764700) has the molecular formula C13H13FN4O and a molecular weight of 260.27 g/mol. Its IUPAC name is 5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile
PubChem CID100764700
Molecular FormulaC13H13FN4O
Molecular Weight260.27 g/mol
Exact Mass260.11
IUPAC Name5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile
SMILESCOCc1nn(Cc2ccccc2F)c(N)c1C#N
InChIInChI=1S/C13H13FN4O/c1-19-8-12-10(6-15)13(16)18(17-12)7-9-4-2-3-5-11(9)14/h2-5H,7-8,16H2,1H3
InChIKeyPBNZJJQHSONCIJ-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764754
5-amino-3-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
CID 100766310
5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764765
5-amino-3-[(2-fluorophenyl)methyl]-1-(naphthalen-1-ylmethyl)pyrazole-4-carbonitrile
CID 100766531
5-amino-1-ethyl-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100761997
5-amino-1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764522
5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764815
5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile
CID 59139554
5-amino-3-(2-methylpropyl)-1-(naphthalen-1-ylmethyl)pyrazole-4-carbonitrile
CID 100766461
5-amino-1-[(2-chlorophenyl)methyl]-3-[(4-chlorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764287
5-amino-3-butyl-1-(naphthalen-1-ylmethyl)pyrazole-4-carbonitrile
CID 100766456
5-amino-3-(methoxymethyl)-1-propan-2-ylpyrazole-4-carbonitrile
CID 100762264

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile (CID 100764700) is 5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile is COCc1nn(Cc2ccccc2F)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile?
The InChIKey is PBNZJJQHSONCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O/c1-19-8-12-10(6-15)13(16)18(17-12)7-9-4-2-3-5-11(9)14/h2-5H,7-8,16H2,1H3.
What are the key properties of 5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile?
5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile has a molecular weight of 260.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 100764700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).