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

C18H14BrFN4 — CID 100764754

IUPAC5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(Cc2ccc(Br)cc2)nn(Cc2ccccc2F)c1N
InChIInChI=1S/C18H14BrFN4/c19-14-7-5-12(6-8-14)9-17-15(10-21)18(22)24(23-17)11-13-3-1-2-4-16(13)20/h1-8H,9,11,22H2
InChIKeyDFWCJXTUVNBPGB-UHFFFAOYSA-N
MW385.24 g/mol
LogP3.88
Rot. Bonds4

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

5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile (PubChem CID 100764754) has the molecular formula C18H14BrFN4 and a molecular weight of 385.24 g/mol. Its IUPAC name is 5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
PubChem CID100764754
Molecular FormulaC18H14BrFN4
Molecular Weight385.24 g/mol
Exact Mass384.04
IUPAC Name5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(Cc2ccc(Br)cc2)nn(Cc2ccccc2F)c1N
InChIInChI=1S/C18H14BrFN4/c19-14-7-5-12(6-8-14)9-17-15(10-21)18(22)24(23-17)11-13-3-1-2-4-16(13)20/h1-8H,9,11,22H2
InChIKeyDFWCJXTUVNBPGB-UHFFFAOYSA-N
XLogP3.88
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764522
5-amino-1-[(2-chlorophenyl)methyl]-3-[(4-chlorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764287
5-amino-3-[(2-fluorophenyl)methyl]-1-(naphthalen-1-ylmethyl)pyrazole-4-carbonitrile
CID 100766531
5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile
CID 100764700
5-amino-3-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
CID 100766310
5-amino-1-ethyl-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100761997
5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile
CID 100763466
5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100764085
5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764765
3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile
CID 102826270
5-amino-1-[(4-bromophenyl)methyl]-3-(methylamino)pyrazole-4-carbonitrile
CID 102796548
5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile
CID 100762129

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile (CID 100764754) is 5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile is N#Cc1c(Cc2ccc(Br)cc2)nn(Cc2ccccc2F)c1N.
What is the InChIKey of 5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The InChIKey is DFWCJXTUVNBPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN4/c19-14-7-5-12(6-8-14)9-17-15(10-21)18(22)24(23-17)11-13-3-1-2-4-16(13)20/h1-8H,9,11,22H2.
What are the key properties of 5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile?
5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile has a molecular weight of 385.24 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 100764754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).