N-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine

C16H21BrFN3 — CID 115857698

IUPACN-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)ccc1Br)c1ccnn1CCC
InChIInChI=1S/C16H21BrFN3/c1-3-8-19-16(13-11-12(18)5-6-14(13)17)15-7-9-20-21(15)10-4-2/h5-7,9,11,16,19H,3-4,8,10H2,1-2H3
InChIKeyKBFANLMQULCHCY-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.28
Rot. Bonds7

About N-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine

N-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 115857698) has the molecular formula C16H21BrFN3 and a molecular weight of 354.27 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID115857698
Molecular FormulaC16H21BrFN3
Molecular Weight354.27 g/mol
Exact Mass353.09
IUPAC NameN-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)ccc1Br)c1ccnn1CCC
InChIInChI=1S/C16H21BrFN3/c1-3-8-19-16(13-11-12(18)5-6-14(13)17)15-7-9-20-21(15)10-4-2/h5-7,9,11,16,19H,3-4,8,10H2,1-2H3
InChIKeyKBFANLMQULCHCY-UHFFFAOYSA-N
XLogP4.28
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-fluoro-2-methylphenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 63976817
N-[(2,5-dibromophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine
CID 115857989
N-[(2-ethylpyrazol-3-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63976818
N-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 115808137
N-[(3-bromo-2-methylphenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 115857441
1-(2,5-dibromophenyl)-N-methyl-1-(2-propylpyrazol-3-yl)methanamine
CID 115857773
N-[(3-bromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 115857450
N-[(2-bromo-5-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 43495349
N-[(2-bromo-5-fluorophenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 115805273
N-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 107968268
1-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-propylpyrazol-3-yl)methanamine
CID 81279266
N-[(1,3-dimethylpyrazol-4-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 102803708

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine (CID 115857698) is N-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1cc(F)ccc1Br)c1ccnn1CCC.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is KBFANLMQULCHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3/c1-3-8-19-16(13-11-12(18)5-6-14(13)17)15-7-9-20-21(15)10-4-2/h5-7,9,11,16,19H,3-4,8,10H2,1-2H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine?
N-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 354.27 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 115857698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).