1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol

C16H28N2O2 — CID 103452203

IUPAC1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol
SMILESCCC(C)n1ccc(CC(O)C2(O)CCCCCC2)n1
InChIInChI=1S/C16H28N2O2/c1-3-13(2)18-11-8-14(17-18)12-15(19)16(20)9-6-4-5-7-10-16/h8,11,13,15,19-20H,3-7,9-10,12H2,1-2H3
InChIKeyXCBSAJNNCSLBQY-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.84
Rot. Bonds5

About 1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol

1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol (PubChem CID 103452203) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol
PubChem CID103452203
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol
SMILESCCC(C)n1ccc(CC(O)C2(O)CCCCCC2)n1
InChIInChI=1S/C16H28N2O2/c1-3-13(2)18-11-8-14(17-18)12-15(19)16(20)9-6-4-5-7-10-16/h8,11,13,15,19-20H,3-7,9-10,12H2,1-2H3
InChIKeyXCBSAJNNCSLBQY-UHFFFAOYSA-N
XLogP2.84
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cyclopentan-1-ol
CID 103448497
1-[1-hydroxy-2-(1-propan-2-ylpyrazol-3-yl)ethyl]cycloheptan-1-ol
CID 103452043
2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methoxycyclobutyl)ethanol
CID 116710449
1-[1-hydroxy-2-(1-pentan-3-ylpyrazol-3-yl)ethyl]-4-methylcyclohexan-1-ol
CID 103452462
[1-[(1-butan-2-ylpyrazol-3-yl)methyl]cyclohexyl]methanamine
CID 64778489
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,2-dimethylcyclopentan-1-ol
CID 79863680
1-(1-butan-2-ylpyrazol-3-yl)-3-methylsulfanylpropan-2-ol
CID 64785469
1-(1-butan-2-ylpyrazol-3-yl)pent-4-en-2-ol
CID 116659983
1-[1-hydroxy-2-(1-methyltriazol-4-yl)ethyl]cycloheptan-1-ol
CID 107048234
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidin-4-ol
CID 81116268
1-(1-butan-2-ylpyrazol-3-yl)-3-ethylsulfanylpropan-2-ol
CID 65131163
1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one
CID 64784588

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol?
The IUPAC name of 1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol (CID 103452203) is 1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol?
The canonical SMILES for 1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol is CCC(C)n1ccc(CC(O)C2(O)CCCCCC2)n1.
What is the InChIKey of 1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol?
The InChIKey is XCBSAJNNCSLBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-3-13(2)18-11-8-14(17-18)12-15(19)16(20)9-6-4-5-7-10-16/h8,11,13,15,19-20H,3-7,9-10,12H2,1-2H3.
What are the key properties of 1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol?
1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol has a molecular weight of 280.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol is sourced from PubChem (CID 103452203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).