1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol

C13H24N2O2 — CID 83930169

IUPAC1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C13H24N2O2/c1-5-6-12(16)13(17)8-7-11-9(2)14-15(4)10(11)3/h12-13,16-17H,5-8H2,1-4H3
InChIKeyCGZYFBJJPBYXBM-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.49
Rot. Bonds6

About 1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol

1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol (PubChem CID 83930169) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol.

Molecular Properties

Compound Name1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol
PubChem CID83930169
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C13H24N2O2/c1-5-6-12(16)13(17)8-7-11-9(2)14-15(4)10(11)3/h12-13,16-17H,5-8H2,1-4H3
InChIKeyCGZYFBJJPBYXBM-UHFFFAOYSA-N
XLogP1.49
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)hexan-2-ol
CID 107894694
2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pent-1-en-3-ol
CID 105110499
ethane;4-ethyl-1,3,5-trimethylpyrazole
CID 143917345
N-propyl-1-(1,3,5-trimethylpyrazol-4-yl)oct-6-yn-3-amine
CID 105181594
1-(1-propylimidazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-ol
CID 105098459
1-(1,3,5-trimethylpyrazol-4-yl)pentan-3-ylhydrazine
CID 105281932
1-(1,3,5-trimethylpyrazol-4-yl)heptan-3-ylhydrazine
CID 105293836
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
CID 105108326
N-ethyl-4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-3-amine
CID 105078315
6-methyl-N-propyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-3-amine
CID 105127219
N-propyl-1-(1,3,5-trimethylpyrazol-4-yl)nonan-3-amine
CID 105126410
1-(3-hydroxy-4-methylpentyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 111504916

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol?
The IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol (CID 83930169) is 1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol.
What is the SMILES notation for 1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol?
The canonical SMILES for 1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol is CCCC(O)C(O)CCc1c(C)nn(C)c1C.
What is the InChIKey of 1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol?
The InChIKey is CGZYFBJJPBYXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-5-6-12(16)13(17)8-7-11-9(2)14-15(4)10(11)3/h12-13,16-17H,5-8H2,1-4H3.
What are the key properties of 1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol?
1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol has a molecular weight of 240.35 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,5-trimethylpyrazol-4-yl)heptane-3,4-diol is sourced from PubChem (CID 83930169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).