3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine

C15H14BrFN4 — CID 123834883

IUPAC3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine
SMILES[C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C2CCCC2)c1N
InChIInChI=1S/C15H14BrFN4/c1-19-14-13(11-7-6-9(16)8-12(11)17)20-21(15(14)18)10-4-2-3-5-10/h6-8,10H,2-5,18H2
InChIKeyBYWJIGFJRPVUSB-UHFFFAOYSA-N
MW349.21 g/mol
LogP4.70
Rot. Bonds2

About 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine

3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine (PubChem CID 123834883) has the molecular formula C15H14BrFN4 and a molecular weight of 349.21 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine
PubChem CID123834883
Molecular FormulaC15H14BrFN4
Molecular Weight349.21 g/mol
Exact Mass348.04
IUPAC Name3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine
SMILES[C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C2CCCC2)c1N
InChIInChI=1S/C15H14BrFN4/c1-19-14-13(11-7-6-9(16)8-12(11)17)20-21(15(14)18)10-4-2-3-5-10/h6-8,10H,2-5,18H2
InChIKeyBYWJIGFJRPVUSB-UHFFFAOYSA-N
XLogP4.70
TPSA48.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Benzyl-5-(4-bromophenyl)pyrazol-3-amine
CID 693933
3-(4-Bromophenyl)-1-methyl-1H-pyrazol-5-amine
CID 5337859
3-(4-bromophenyl)-1,4-dimethyl-1H-pyrazol-5-amine
CID 43158772
5-Amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
CID 129248048
4-(4-bromophenyl)-2,5-dimethyl-2,3-dihydro-1H-pyrazol-3-imine hydrochloride
CID 50988501
5-Amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile
CID 71857475
5-Amino-1-[(2-fluorophenyl)methyl]-4-isocyanopyrazole-3-carbonitrile
CID 59139554
1-Tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine
CID 59548698
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine (CID 123834883) is 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine is [C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C2CCCC2)c1N.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine?
The InChIKey is BYWJIGFJRPVUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN4/c1-19-14-13(11-7-6-9(16)8-12(11)17)20-21(15(14)18)10-4-2-3-5-10/h6-8,10H,2-5,18H2.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine?
3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine has a molecular weight of 349.21 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine is sourced from PubChem (CID 123834883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).