3-(4-bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine

C13H12BrFN4 — CID 123920412

IUPAC3-(4-bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine
SMILES[C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C(C)C)c1N
InChIInChI=1S/C13H12BrFN4/c1-7(2)19-13(16)12(17-3)11(18-19)9-5-4-8(14)6-10(9)15/h4-7H,16H2,1-2H3
InChIKeyNAWVHYIOSBHLOV-UHFFFAOYSA-N
MW323.17 g/mol
LogP4.17
Rot. Bonds2

About 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine

3-(4-bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine (PubChem CID 123920412) has the molecular formula C13H12BrFN4 and a molecular weight of 323.17 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine
PubChem CID123920412
Molecular FormulaC13H12BrFN4
Molecular Weight323.17 g/mol
Exact Mass322.02
IUPAC Name3-(4-bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine
SMILES[C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C(C)C)c1N
InChIInChI=1S/C13H12BrFN4/c1-7(2)19-13(16)12(17-3)11(18-19)9-5-4-8(14)6-10(9)15/h4-7H,16H2,1-2H3
InChIKeyNAWVHYIOSBHLOV-UHFFFAOYSA-N
XLogP4.17
TPSA48.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 54.17
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
4-(3-bromophenyl)-1,3-dimethyl-7,8-dihydro-6H-pyrazolo[5,4-e][1,4]diazepine
CID 136114695
3-(4-Bromophenyl)-1-methyl-1H-pyrazol-5-amine
CID 5337859
3-(4-Bromophenyl)-1-(4-fluorophenyl)-1H-pyrazol-5-amine
CID 1478040
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
2-Methyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3,4-diamine
CID 10198989
1-Propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazole-3,4-diamine
CID 23298763
1-Propyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3,4-diamine
CID 23298773
1-Ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3,4-diamine
CID 23298779

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine (CID 123920412) is 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine is [C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C(C)C)c1N.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine?
The InChIKey is NAWVHYIOSBHLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4/c1-7(2)19-13(16)12(17-3)11(18-19)9-5-4-8(14)6-10(9)15/h4-7H,16H2,1-2H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine?
3-(4-bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine has a molecular weight of 323.17 g/mol, XLogP of 4.17, 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)-4-isocyano-1-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 123920412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).