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

C14H17BrFN3 — CID 62731399

IUPACN-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(Cc2ccc(F)cc2Br)c1
InChIInChI=1S/C14H17BrFN3/c1-10(2)17-6-11-7-18-19(8-11)9-12-3-4-13(16)5-14(12)15/h3-5,7-8,10,17H,6,9H2,1-2H3
InChIKeySKZKKNKNGKPMLM-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.33
Rot. Bonds5

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

N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 62731399) 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-2-amine.

Molecular Properties

Compound NameN-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
PubChem CID62731399
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC NameN-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(Cc2ccc(F)cc2Br)c1
InChIInChI=1S/C14H17BrFN3/c1-10(2)17-6-11-7-18-19(8-11)9-12-3-4-13(16)5-14(12)15/h3-5,7-8,10,17H,6,9H2,1-2H3
InChIKeySKZKKNKNGKPMLM-UHFFFAOYSA-N
XLogP3.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62729753
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-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 61272505
N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 62732121
N-[[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 107456506
N-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 55110405
2-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338379
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 105375094
1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 62731601
N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propan-2-amine
CID 62731582
1-[1-[(2-bromophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 62730652

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine (CID 62731399) is N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnn(Cc2ccc(F)cc2Br)c1.
What is the InChIKey of N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is SKZKKNKNGKPMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-10(2)17-6-11-7-18-19(8-11)9-12-3-4-13(16)5-14(12)15/h3-5,7-8,10,17H,6,9H2,1-2H3.
What are the key properties of N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine?
N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 326.21 g/mol, XLogP of 3.33, 5 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-2-amine is sourced from PubChem (CID 62731399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).