[1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate

C14H15BrN2O3 — CID 174786700

IUPAC[1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate
SMILESO=COC(Cc1cccc(Br)c1)Cc1cc(CO)[nH]n1
InChIInChI=1S/C14H15BrN2O3/c15-11-3-1-2-10(4-11)5-14(20-9-19)7-12-6-13(8-18)17-16-12/h1-4,6,9,14,18H,5,7-8H2,(H,16,17)
InChIKeyYUYBSKULDIUJEI-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.99
Rot. Bonds7

About [1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate

[1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate (PubChem CID 174786700) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is [1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate.

Molecular Properties

Compound Name[1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate
PubChem CID174786700
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name[1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate
SMILESO=COC(Cc1cccc(Br)c1)Cc1cc(CO)[nH]n1
InChIInChI=1S/C14H15BrN2O3/c15-11-3-1-2-10(4-11)5-14(20-9-19)7-12-6-13(8-18)17-16-12/h1-4,6,9,14,18H,5,7-8H2,(H,16,17)
InChIKeyYUYBSKULDIUJEI-UHFFFAOYSA-N
XLogP1.99
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[5-[(3-bromophenyl)methyl]-1H-pyrazol-3-yl]methanamine
CID 115092952
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1-bromo-3-[2-[1-(3-bromophenyl)butan-2-yloxy]butyl]benzene
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[[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate
CID 175298956
(2S)-2-amino-3-(3-bromophenyl)propan-1-ol;hydrochloride
CID 178200029
N-[(2R)-1-(3-bromophenyl)propan-2-yl]formamide
CID 125472845
3-(3-bromophenyl)-2-(2,3-dimethylphenyl)propanal;methoxymethane
CID 176559935
1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane
CID 143308934
1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one
CID 82827323
2-[(3-bromophenyl)methyl]-3-(5-bromo-2-pyridinyl)propan-1-ol
CID 104813182
2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol
CID 66058870
1-bromo-3-[2-(3-bromophenyl)-1-chloroethyl]benzene
CID 63542515

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate?
The IUPAC name of [1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate (CID 174786700) is [1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate.
What is the SMILES notation for [1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate?
The canonical SMILES for [1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate is O=COC(Cc1cccc(Br)c1)Cc1cc(CO)[nH]n1.
What is the InChIKey of [1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate?
The InChIKey is YUYBSKULDIUJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c15-11-3-1-2-10(4-11)5-14(20-9-19)7-12-6-13(8-18)17-16-12/h1-4,6,9,14,18H,5,7-8H2,(H,16,17).
What are the key properties of [1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate?
[1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate has a molecular weight of 339.19 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate is sourced from PubChem (CID 174786700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).