2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol

C16H21BrN2O — CID 66059261

IUPAC2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol
SMILESCC(C)n1ccc(CC(CO)Cc2ccc(Br)cc2)n1
InChIInChI=1S/C16H21BrN2O/c1-12(2)19-8-7-16(18-19)10-14(11-20)9-13-3-5-15(17)6-4-13/h3-8,12,14,20H,9-11H2,1-2H3
InChIKeyOHIBBGJNQUXPBE-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.62
Rot. Bonds6

About 2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol

2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol (PubChem CID 66059261) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol
PubChem CID66059261
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol
SMILESCC(C)n1ccc(CC(CO)Cc2ccc(Br)cc2)n1
InChIInChI=1S/C16H21BrN2O/c1-12(2)19-8-7-16(18-19)10-14(11-20)9-13-3-5-15(17)6-4-13/h3-8,12,14,20H,9-11H2,1-2H3
InChIKeyOHIBBGJNQUXPBE-UHFFFAOYSA-N
XLogP3.62
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol
CID 66060549
2-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol
CID 66057568
2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol
CID 66059687
2-[(1-propan-2-ylpyrazol-3-yl)methyl]propane-1,3-diol
CID 79449988
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(4-chlorophenyl)propan-1-ol
CID 66059463
1-(4-bromophenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 64771366
2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 64771939
2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 79441726
3-methyl-4-(1-propan-2-ylpyrazol-3-yl)butan-2-ol
CID 64772656
1-(4-fluorophenyl)-3-(1-propan-2-ylpyrazol-3-yl)propan-2-ol
CID 64772608
1-(5-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 64771163
1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 114906238

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol (CID 66059261) is 2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol is CC(C)n1ccc(CC(CO)Cc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol?
The InChIKey is OHIBBGJNQUXPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-12(2)19-8-7-16(18-19)10-14(11-20)9-13-3-5-15(17)6-4-13/h3-8,12,14,20H,9-11H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol?
2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol has a molecular weight of 337.26 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol is sourced from PubChem (CID 66059261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).