1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol

C16H27ClN2O — CID 107429553

IUPAC1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol
SMILESCc1nn(C)c(Cl)c1CC1(O)CCCC(CC(C)C)C1
InChIInChI=1S/C16H27ClN2O/c1-11(2)8-13-6-5-7-16(20,9-13)10-14-12(3)18-19(4)15(14)17/h11,13,20H,5-10H2,1-4H3
InChIKeyJDTQXOYRXQWBCC-UHFFFAOYSA-N
MW298.86 g/mol
LogP3.89
Rot. Bonds4

About 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol

1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol (PubChem CID 107429553) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol
PubChem CID107429553
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC Name1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol
SMILESCc1nn(C)c(Cl)c1CC1(O)CCCC(CC(C)C)C1
InChIInChI=1S/C16H27ClN2O/c1-11(2)8-13-6-5-7-16(20,9-13)10-14-12(3)18-19(4)15(14)17/h11,13,20H,5-10H2,1-4H3
InChIKeyJDTQXOYRXQWBCC-UHFFFAOYSA-N
XLogP3.89
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol
CID 107429583
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-propan-2-ylcyclohexan-1-ol
CID 107449671
1-[(3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol
CID 107429751
1-[(1-ethylimidazol-2-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol
CID 107429783
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-cyclopentylpropan-2-ol
CID 115832460
1-(aminomethyl)-3-(2-methylpropyl)cyclohexan-1-ol
CID 107429492
1-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol
CID 107429768
1-[(2-chloro-3-fluorophenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol
CID 107429837
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749703
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]cyclooctan-1-amine
CID 113470743
1-[[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]methyl]cycloheptan-1-ol
CID 111425320
3-(2-methylpropyl)-1-(propan-2-yloxymethyl)cyclohexan-1-ol
CID 107429669

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol?
The IUPAC name of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol (CID 107429553) is 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol.
What is the SMILES notation for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol?
The canonical SMILES for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol is Cc1nn(C)c(Cl)c1CC1(O)CCCC(CC(C)C)C1.
What is the InChIKey of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol?
The InChIKey is JDTQXOYRXQWBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-11(2)8-13-6-5-7-16(20,9-13)10-14-12(3)18-19(4)15(14)17/h11,13,20H,5-10H2,1-4H3.
What are the key properties of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol?
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol has a molecular weight of 298.86 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylpropyl)cyclohexan-1-ol is sourced from PubChem (CID 107429553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).