1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine

C16H21BrFN3 — CID 114833608

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine
SMILESCCc1nn(C)c(CC(C)(N)Cc2ccccc2F)c1Br
InChIInChI=1S/C16H21BrFN3/c1-4-13-15(17)14(21(3)20-13)10-16(2,19)9-11-7-5-6-8-12(11)18/h5-8H,4,9-10,19H2,1-3H3
InChIKeyLPNZJXGBOHZOCD-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.39
Rot. Bonds5

About 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine (PubChem CID 114833608) has the molecular formula C16H21BrFN3 and a molecular weight of 354.27 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine
PubChem CID114833608
Molecular FormulaC16H21BrFN3
Molecular Weight354.27 g/mol
Exact Mass353.09
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine
SMILESCCc1nn(C)c(CC(C)(N)Cc2ccccc2F)c1Br
InChIInChI=1S/C16H21BrFN3/c1-4-13-15(17)14(21(3)20-13)10-16(2,19)9-11-7-5-6-8-12(11)18/h5-8H,4,9-10,19H2,1-3H3
InChIKeyLPNZJXGBOHZOCD-UHFFFAOYSA-N
XLogP3.39
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol
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1-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorophenyl]-N-methylmethanamine
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4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole
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3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-cyclopropyl-2-methylpropan-1-amine
CID 83148626
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine (CID 114833608) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine is CCc1nn(C)c(CC(C)(N)Cc2ccccc2F)c1Br.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine?
The InChIKey is LPNZJXGBOHZOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3/c1-4-13-15(17)14(21(3)20-13)10-16(2,19)9-11-7-5-6-8-12(11)18/h5-8H,4,9-10,19H2,1-3H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine has a molecular weight of 354.27 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine is sourced from PubChem (CID 114833608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).