5-amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile

C12H10BrFN4 — CID 71857475

IUPAC5-amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(Cc2ccc(F)c(Br)c2)c(N)c1C#N
InChIInChI=1S/C12H10BrFN4/c1-7-9(5-15)12(16)18(17-7)6-8-2-3-11(14)10(13)4-8/h2-4H,6,16H2,1H3
InChIKeyLOBPHROIUZNLMQ-UHFFFAOYSA-N
MW309.14 g/mol
LogP2.60
Rot. Bonds2

About 5-amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile

5-amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile (PubChem CID 71857475) has the molecular formula C12H10BrFN4 and a molecular weight of 309.14 g/mol. Its IUPAC name is 5-amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile
PubChem CID71857475
Molecular FormulaC12H10BrFN4
Molecular Weight309.14 g/mol
Exact Mass308.01
IUPAC Name5-amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(Cc2ccc(F)c(Br)c2)c(N)c1C#N
InChIInChI=1S/C12H10BrFN4/c1-7-9(5-15)12(16)18(17-7)6-8-2-3-11(14)10(13)4-8/h2-4H,6,16H2,1H3
InChIKeyLOBPHROIUZNLMQ-UHFFFAOYSA-N
XLogP2.60
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile (CID 71857475) is 5-amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile is Cc1nn(Cc2ccc(F)c(Br)c2)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile?
The InChIKey is LOBPHROIUZNLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN4/c1-7-9(5-15)12(16)18(17-7)6-8-2-3-11(14)10(13)4-8/h2-4H,6,16H2,1H3.
What are the key properties of 5-amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile?
5-amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile has a molecular weight of 309.14 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 71857475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).