2-(2-hydroxypropyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one

C9H14N2O3 — CID 130536496

IUPAC2-(2-hydroxypropyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one
SMILESCC(O)Cn1[nH]c2c(c1=O)COCC2
InChIInChI=1S/C9H14N2O3/c1-6(12)4-11-9(13)7-5-14-3-2-8(7)10-11/h6,10,12H,2-5H2,1H3
InChIKeySEPDOVJLHFQYFW-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.37
Rot. Bonds2

About 2-(2-hydroxypropyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one

2-(2-hydroxypropyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one (PubChem CID 130536496) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(2-hydroxypropyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxypropyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one
PubChem CID130536496
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-(2-hydroxypropyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one
SMILESCC(O)Cn1[nH]c2c(c1=O)COCC2
InChIInChI=1S/C9H14N2O3/c1-6(12)4-11-9(13)7-5-14-3-2-8(7)10-11/h6,10,12H,2-5H2,1H3
InChIKeySEPDOVJLHFQYFW-UHFFFAOYSA-N
XLogP-0.37
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one?
The IUPAC name of 2-(2-hydroxypropyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one (CID 130536496) is 2-(2-hydroxypropyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one.
What is the SMILES notation for 2-(2-hydroxypropyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one?
The canonical SMILES for 2-(2-hydroxypropyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one is CC(O)Cn1[nH]c2c(c1=O)COCC2.
What is the InChIKey of 2-(2-hydroxypropyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one?
The InChIKey is SEPDOVJLHFQYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6(12)4-11-9(13)7-5-14-3-2-8(7)10-11/h6,10,12H,2-5H2,1H3.
What are the key properties of 2-(2-hydroxypropyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one?
2-(2-hydroxypropyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one has a molecular weight of 198.22 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one is sourced from PubChem (CID 130536496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).