1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol

C17H29BrN2O — CID 107449696

IUPAC1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol
SMILESCCc1nn(CC)c(CC2(O)CCCC(C(C)C)C2)c1Br
InChIInChI=1S/C17H29BrN2O/c1-5-14-16(18)15(20(6-2)19-14)11-17(21)9-7-8-13(10-17)12(3)4/h12-13,21H,5-11H2,1-4H3
InChIKeyUNSQWQQFEAUVHF-UHFFFAOYSA-N
MW357.34 g/mol
LogP4.35
Rot. Bonds5

About 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol

1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol (PubChem CID 107449696) has the molecular formula C17H29BrN2O and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol
PubChem CID107449696
Molecular FormulaC17H29BrN2O
Molecular Weight357.34 g/mol
Exact Mass356.15
IUPAC Name1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol
SMILESCCc1nn(CC)c(CC2(O)CCCC(C(C)C)C2)c1Br
InChIInChI=1S/C17H29BrN2O/c1-5-14-16(18)15(20(6-2)19-14)11-17(21)9-7-8-13(10-17)12(3)4/h12-13,21H,5-11H2,1-4H3
InChIKeyUNSQWQQFEAUVHF-UHFFFAOYSA-N
XLogP4.35
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol?
The IUPAC name of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol (CID 107449696) is 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol is CCc1nn(CC)c(CC2(O)CCCC(C(C)C)C2)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol?
The InChIKey is UNSQWQQFEAUVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O/c1-5-14-16(18)15(20(6-2)19-14)11-17(21)9-7-8-13(10-17)12(3)4/h12-13,21H,5-11H2,1-4H3.
What are the key properties of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol?
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol has a molecular weight of 357.34 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 107449696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).