1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine

C16H22BrN3O — CID 65326734

IUPAC1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1cnn(Cc2cc(OC)ccc2Br)c1
InChIInChI=1S/C16H22BrN3O/c1-4-16(18-5-2)13-9-19-20(11-13)10-12-8-14(21-3)6-7-15(12)17/h6-9,11,16,18H,4-5,10H2,1-3H3
InChIKeySVZKVJMLSWZQMJ-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.76
Rot. Bonds7

About 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine

1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine (PubChem CID 65326734) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
PubChem CID65326734
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1cnn(Cc2cc(OC)ccc2Br)c1
InChIInChI=1S/C16H22BrN3O/c1-4-16(18-5-2)13-9-19-20(11-13)10-12-8-14(21-3)6-7-15(12)17/h6-9,11,16,18H,4-5,10H2,1-3H3
InChIKeySVZKVJMLSWZQMJ-UHFFFAOYSA-N
XLogP3.76
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 65326686
1-[1-[(2-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
CID 55109411
1-[(2-bromo-5-methoxyphenyl)methyl]-4-chloropyrazole
CID 65326515
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 65327267
1-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
CID 62731796
1-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
CID 62729800
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 65326635
1-[1-(2-ethoxyethyl)pyrazol-4-yl]-N-ethylpropan-1-amine
CID 62731441
2-(2-bromo-5-methoxyphenyl)-N-ethyl-1-(1-methylimidazol-4-yl)ethanamine
CID 107975481
N-ethyl-1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 62730349
1-(2-bromo-5-methoxyphenyl)-N-ethyl-3-methoxypentan-2-amine
CID 116715608
1-(2-bromo-5-methoxyphenyl)-N-ethylpropan-2-amine
CID 65325217

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine?
The IUPAC name of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine (CID 65326734) is 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine is CCNC(CC)c1cnn(Cc2cc(OC)ccc2Br)c1.
What is the InChIKey of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine?
The InChIKey is SVZKVJMLSWZQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-4-16(18-5-2)13-9-19-20(11-13)10-12-8-14(21-3)6-7-15(12)17/h6-9,11,16,18H,4-5,10H2,1-3H3.
What are the key properties of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine?
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine has a molecular weight of 352.28 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 65326734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).