1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol

C16H21BrN2O2 — CID 105100011

IUPAC1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol
SMILESCOc1ccc(Br)c(CC(O)Cc2c(C)nn(C)c2C)c1
InChIInChI=1S/C16H21BrN2O2/c1-10-15(11(2)19(3)18-10)9-13(20)7-12-8-14(21-4)5-6-16(12)17/h5-6,8,13,20H,7,9H2,1-4H3
InChIKeyNVFAJFZXBXGTBC-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.95
Rot. Bonds5

About 1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol

1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol (PubChem CID 105100011) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol
PubChem CID105100011
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol
SMILESCOc1ccc(Br)c(CC(O)Cc2c(C)nn(C)c2C)c1
InChIInChI=1S/C16H21BrN2O2/c1-10-15(11(2)19(3)18-10)9-13(20)7-12-8-14(21-4)5-6-16(12)17/h5-6,8,13,20H,7,9H2,1-4H3
InChIKeyNVFAJFZXBXGTBC-UHFFFAOYSA-N
XLogP2.95
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-5-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol
CID 105088338
1-(2-bromo-5-methoxyphenyl)-3-(2-methylphenyl)propan-2-ol
CID 65325394
1-(2-bromo-5-methoxyphenyl)-3-phenylpropan-2-ol
CID 65327415
4-methoxy-2-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol
CID 78963860
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-ol
CID 65328089
1-(2-bromo-5-methoxyphenyl)-3-(3-methylphenyl)propan-2-ol
CID 65325440
1-(2-bromo-5-methoxyphenyl)-3-(3,5-difluorophenyl)propan-2-ol
CID 65325344
1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
CID 105077158
1-(2-bromo-5-methoxyphenyl)-4-methoxypentan-2-ol
CID 113391274
1-(2-bromo-5-methoxyphenyl)-3-(2,3-difluorophenyl)propan-2-ol
CID 115801395
1-(4-methoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105095428
1-(2-bromo-5-methoxyphenyl)-5-methoxypentan-2-ol
CID 65325734

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol (CID 105100011) is 1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol is COc1ccc(Br)c(CC(O)Cc2c(C)nn(C)c2C)c1.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol?
The InChIKey is NVFAJFZXBXGTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-10-15(11(2)19(3)18-10)9-13(20)7-12-8-14(21-4)5-6-16(12)17/h5-6,8,13,20H,7,9H2,1-4H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol?
1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol has a molecular weight of 353.26 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol is sourced from PubChem (CID 105100011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).