1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol

C16H21BrN2O — CID 105077158

IUPAC1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
SMILESCc1nn(C)c(C)c1CCC(O)Cc1ccccc1Br
InChIInChI=1S/C16H21BrN2O/c1-11-15(12(2)19(3)18-11)9-8-14(20)10-13-6-4-5-7-16(13)17/h4-7,14,20H,8-10H2,1-3H3
InChIKeyAXJOESBCACPRAU-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.34
Rot. Bonds5

About 1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol

1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol (PubChem CID 105077158) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol.

Molecular Properties

Compound Name1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
PubChem CID105077158
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
SMILESCc1nn(C)c(C)c1CCC(O)Cc1ccccc1Br
InChIInChI=1S/C16H21BrN2O/c1-11-15(12(2)19(3)18-11)9-8-14(20)10-13-6-4-5-7-16(13)17/h4-7,14,20H,8-10H2,1-3H3
InChIKeyAXJOESBCACPRAU-UHFFFAOYSA-N
XLogP3.34
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
CID 105077459
1-(5-bromothiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
CID 105087287
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
CID 105108326
1-(2-bromo-5-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol
CID 105088338
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2-methylphenyl)butan-2-ol
CID 105108296
(2R)-1-(2-bromophenyl)pentan-2-ol
CID 93312348
1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol
CID 105100011
N-[(2-bromophenyl)methyl]-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30750044
1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105089316
1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol
CID 83930169
N-[2-(2-bromophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 105087534
2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-ol
CID 105110499

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol?
The IUPAC name of 1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol (CID 105077158) is 1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol.
What is the SMILES notation for 1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol?
The canonical SMILES for 1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol is Cc1nn(C)c(C)c1CCC(O)Cc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol?
The InChIKey is AXJOESBCACPRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-11-15(12(2)19(3)18-11)9-8-14(20)10-13-6-4-5-7-16(13)17/h4-7,14,20H,8-10H2,1-3H3.
What are the key properties of 1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol?
1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol has a molecular weight of 337.26 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol is sourced from PubChem (CID 105077158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).