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

C18H15FN4O — CID 100764765

IUPAC5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile
SMILESN#Cc1c(OCc2ccccc2)nn(Cc2ccccc2F)c1N
InChIInChI=1S/C18H15FN4O/c19-16-9-5-4-8-14(16)11-23-17(21)15(10-20)18(22-23)24-12-13-6-2-1-3-7-13/h1-9H,11-12,21H2
InChIKeyNPEJTPWGDHNUBS-UHFFFAOYSA-N
MW322.34 g/mol
LogP3.10
Rot. Bonds5

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

5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile (PubChem CID 100764765) has the molecular formula C18H15FN4O and a molecular weight of 322.34 g/mol. Its IUPAC name is 5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile
PubChem CID100764765
Molecular FormulaC18H15FN4O
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile
SMILESN#Cc1c(OCc2ccccc2)nn(Cc2ccccc2F)c1N
InChIInChI=1S/C18H15FN4O/c19-16-9-5-4-8-14(16)11-23-17(21)15(10-20)18(22-23)24-12-13-6-2-1-3-7-13/h1-9H,11-12,21H2
InChIKeyNPEJTPWGDHNUBS-UHFFFAOYSA-N
XLogP3.10
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.10
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-ethyl-3-phenylmethoxypyrazole-4-carbonitrile
CID 100762021
5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764815
5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765549
5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile
CID 100764700
5-amino-1-[(3-fluorophenyl)methyl]-3-[(2-methylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764922
5-amino-1-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methoxy]pyrazole-4-carbonitrile
CID 100765180
5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764754
5-amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile
CID 59139554
5-amino-1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764522
5-amino-3-[(2-fluorophenyl)methyl]-1-(naphthalen-1-ylmethyl)pyrazole-4-carbonitrile
CID 100766531
5-amino-3-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
CID 100766310

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile (CID 100764765) is 5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile is N#Cc1c(OCc2ccccc2)nn(Cc2ccccc2F)c1N.
What is the InChIKey of 5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile?
The InChIKey is NPEJTPWGDHNUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O/c19-16-9-5-4-8-14(16)11-23-17(21)15(10-20)18(22-23)24-12-13-6-2-1-3-7-13/h1-9H,11-12,21H2.
What are the key properties of 5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile?
5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile has a molecular weight of 322.34 g/mol, XLogP of 3.10, 5 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-phenylmethoxypyrazole-4-carbonitrile is sourced from PubChem (CID 100764765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).