(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid

C9H12N2O3 — CID 138040157

IUPAC(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid
SMILESC[C@@H]1Cc2c(C(=O)O)n[nH]c2[C@H](C)O1
InChIInChI=1S/C9H12N2O3/c1-4-3-6-7(5(2)14-4)10-11-8(6)9(12)13/h4-5H,3H2,1-2H3,(H,10,11)(H,12,13)/t4-,5+/m1/s1
InChIKeyKMEZMRMPDGUPES-UHNVWZDZSA-N
MW196.21 g/mol
LogP1.13
Rot. Bonds1

About (5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid

(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid (PubChem CID 138040157) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is (5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid
PubChem CID138040157
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid
SMILESC[C@@H]1Cc2c(C(=O)O)n[nH]c2[C@H](C)O1
InChIInChI=1S/C9H12N2O3/c1-4-3-6-7(5(2)14-4)10-11-8(6)9(12)13/h4-5H,3H2,1-2H3,(H,10,11)(H,12,13)/t4-,5+/m1/s1
InChIKeyKMEZMRMPDGUPES-UHNVWZDZSA-N
XLogP1.13
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid?
The IUPAC name of (5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid (CID 138040157) is (5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for (5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid?
The canonical SMILES for (5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid is C[C@@H]1Cc2c(C(=O)O)n[nH]c2[C@H](C)O1.
What is the InChIKey of (5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid?
The InChIKey is KMEZMRMPDGUPES-UHNVWZDZSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-4-3-6-7(5(2)14-4)10-11-8(6)9(12)13/h4-5H,3H2,1-2H3,(H,10,11)(H,12,13)/t4-,5+/m1/s1.
What are the key properties of (5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid?
(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 138040157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).