3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine

C15H14BrFN4O — CID 123172540

IUPAC3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
SMILES[C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C2CCOCC2)c1N
InChIInChI=1S/C15H14BrFN4O/c1-19-14-13(11-3-2-9(16)8-12(11)17)20-21(15(14)18)10-4-6-22-7-5-10/h2-3,8,10H,4-7,18H2
InChIKeyCJCDCNVQJDRGQH-UHFFFAOYSA-N
MW365.21 g/mol
LogP3.94
Rot. Bonds2

About 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine

3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine (PubChem CID 123172540) has the molecular formula C15H14BrFN4O and a molecular weight of 365.21 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
PubChem CID123172540
Molecular FormulaC15H14BrFN4O
Molecular Weight365.21 g/mol
Exact Mass364.03
IUPAC Name3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
SMILES[C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C2CCOCC2)c1N
InChIInChI=1S/C15H14BrFN4O/c1-19-14-13(11-3-2-9(16)8-12(11)17)20-21(15(14)18)10-4-6-22-7-5-10/h2-3,8,10H,4-7,18H2
InChIKeyCJCDCNVQJDRGQH-UHFFFAOYSA-N
XLogP3.94
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-Amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile
CID 90075618
5-Amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile
CID 90075692
5-Amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile
CID 90075770
5-Amino-3-(4-bromo-2-fluorophenyl)-1-cyclopentylpyrazole-4-carbonitrile
CID 90075771
3-(4-Bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
CID 123531099
3-(4-Bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine
CID 123834883
3-(4-Bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine
CID 123920412
5-Amino-3-(4-bromo-2-fluorophenyl)-1-piperidin-4-ylpyrazole-4-carbonitrile
CID 124023139
5-Amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile
CID 129247806
5-Amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile
CID 129247898
5-Amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile
CID 129247899
5-Amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile
CID 129247919

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine (CID 123172540) is 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine is [C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C2CCOCC2)c1N.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine?
The InChIKey is CJCDCNVQJDRGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN4O/c1-19-14-13(11-3-2-9(16)8-12(11)17)20-21(15(14)18)10-4-6-22-7-5-10/h2-3,8,10H,4-7,18H2.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine?
3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine has a molecular weight of 365.21 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine is sourced from PubChem (CID 123172540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).