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

C14H17BrN2O — CID 66057828

IUPAC2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol
SMILESCn1cc(CC(CO)Cc2cccc(Br)c2)cn1
InChIInChI=1S/C14H17BrN2O/c1-17-9-13(8-16-17)6-12(10-18)5-11-3-2-4-14(15)7-11/h2-4,7-9,12,18H,5-6,10H2,1H3
InChIKeyGDXIJDDFCBRALC-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.58
Rot. Bonds5

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

2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol (PubChem CID 66057828) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol
PubChem CID66057828
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol
SMILESCn1cc(CC(CO)Cc2cccc(Br)c2)cn1
InChIInChI=1S/C14H17BrN2O/c1-17-9-13(8-16-17)6-12(10-18)5-11-3-2-4-14(15)7-11/h2-4,7-9,12,18H,5-6,10H2,1H3
InChIKeyGDXIJDDFCBRALC-UHFFFAOYSA-N
XLogP2.58
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole
CID 103018312
2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol
CID 79450253
2-[(3-bromophenyl)methyl]-3-(5-bromo-2-pyridinyl)propan-1-ol
CID 104813182
1-(3-bromophenyl)-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103009371
2-(aminomethyl)-3-(3-bromophenyl)propan-1-ol;hydrochloride
CID 86811592
2-[(3-bromophenyl)methyl]-3-(3,4-dichlorophenyl)propan-1-ol
CID 66059500
1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103009375
2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 79443440
4-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-1-methylpyrazole
CID 66050323
2-[(3-bromophenyl)methyl]-4-ethylhexan-1-ol
CID 82934582
2-[(3-bromophenyl)methyl]-3-(2,4,6-trimethylphenyl)propan-1-ol
CID 66058873
1-(2,4-dibromophenyl)-2-(1-methylpyrazol-4-yl)ethanol
CID 107947322

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol?
The IUPAC name of 2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol (CID 66057828) is 2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol is Cn1cc(CC(CO)Cc2cccc(Br)c2)cn1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol?
The InChIKey is GDXIJDDFCBRALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-17-9-13(8-16-17)6-12(10-18)5-11-3-2-4-14(15)7-11/h2-4,7-9,12,18H,5-6,10H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol?
2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol has a molecular weight of 309.21 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol is sourced from PubChem (CID 66057828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).