N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine

C14H17BrFN3 — CID 62729753

IUPACN-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(Cc2ccc(F)cc2Br)c1
InChIInChI=1S/C14H17BrFN3/c1-2-5-17-7-11-8-18-19(9-11)10-12-3-4-13(16)6-14(12)15/h3-4,6,8-9,17H,2,5,7,10H2,1H3
InChIKeyCZONJZCPKMWICA-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.33
Rot. Bonds6

About N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine

N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 62729753) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
PubChem CID62729753
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC NameN-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(Cc2ccc(F)cc2Br)c1
InChIInChI=1S/C14H17BrFN3/c1-2-5-17-7-11-8-18-19(9-11)10-12-3-4-13(16)6-14(12)15/h3-4,6,8-9,17H,2,5,7,10H2,1H3
InChIKeyCZONJZCPKMWICA-UHFFFAOYSA-N
XLogP3.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 62731399
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 105375094
N-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62730305
N-[[1-[(2-bromophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 62731931
1-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 55110682
1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole
CID 62730571
N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 55111012
N-[[1-[(2-chloro-4-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62730307
N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62731938
N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 28569077
N-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772137
1-(2,5-difluorophenyl)-N-[(1-propylpyrazol-4-yl)methyl]methanamine
CID 103674451

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine (CID 62729753) is N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(Cc2ccc(F)cc2Br)c1.
What is the InChIKey of N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is CZONJZCPKMWICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-2-5-17-7-11-8-18-19(9-11)10-12-3-4-13(16)6-14(12)15/h3-4,6,8-9,17H,2,5,7,10H2,1H3.
What are the key properties of N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine?
N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 326.21 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 62729753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).