4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol

C13H21ClN2O2 — CID 114635852

IUPAC4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol
SMILESCC(C)n1ncc(Cl)c1C1(O)CCOC(C)(C)C1
InChIInChI=1S/C13H21ClN2O2/c1-9(2)16-11(10(14)7-15-16)13(17)5-6-18-12(3,4)8-13/h7,9,17H,5-6,8H2,1-4H3
InChIKeyNJHIUBNANSJVEW-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.89
Rot. Bonds2

About 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol

4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol (PubChem CID 114635852) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol.

Molecular Properties

Compound Name4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol
PubChem CID114635852
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol
SMILESCC(C)n1ncc(Cl)c1C1(O)CCOC(C)(C)C1
InChIInChI=1S/C13H21ClN2O2/c1-9(2)16-11(10(14)7-15-16)13(17)5-6-18-12(3,4)8-13/h7,9,17H,5-6,8H2,1-4H3
InChIKeyNJHIUBNANSJVEW-UHFFFAOYSA-N
XLogP2.89
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-propan-2-ylcyclobutan-1-ol
CID 103564145
4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propyloxan-4-ol
CID 114635824
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3,5-dimethylcyclohexan-1-ol
CID 114636022
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,4,4-trimethylcyclopentan-1-ol
CID 106663731
2-ethyl-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-methyloxan-4-ol
CID 114635866
4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methyloxan-4-ol
CID 114635870
4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol
CID 114635847
4-(1-ethyl-4-methoxypyrazol-5-yl)-2,2-dimethyloxan-4-ol
CID 114635857
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-methylsulfonylcyclopentan-1-ol
CID 114636158
4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-ethylpiperidin-4-ol
CID 114638690
4-(4-chloro-1-methylpyrazol-5-yl)-2-methyloxan-4-ol
CID 114635799
[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]hydrazine
CID 105250965

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol?
The IUPAC name of 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol (CID 114635852) is 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol.
What is the SMILES notation for 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol?
The canonical SMILES for 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol is CC(C)n1ncc(Cl)c1C1(O)CCOC(C)(C)C1.
What is the InChIKey of 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol?
The InChIKey is NJHIUBNANSJVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2/c1-9(2)16-11(10(14)7-15-16)13(17)5-6-18-12(3,4)8-13/h7,9,17H,5-6,8H2,1-4H3.
What are the key properties of 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol?
4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol has a molecular weight of 272.78 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethyloxan-4-ol is sourced from PubChem (CID 114635852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).