ethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate

C9H12N2O3 — CID 20784929

IUPACethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1COCC2
InChIInChI=1S/C9H12N2O3/c1-2-14-9(12)8-6-5-13-4-3-7(6)10-11-8/h2-5H2,1H3,(H,10,11)
InChIKeyNIQZAUPMNUPTMP-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.66
Rot. Bonds2

About ethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate

ethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate (PubChem CID 20784929) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is ethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate
PubChem CID20784929
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nameethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1COCC2
InChIInChI=1S/C9H12N2O3/c1-2-14-9(12)8-6-5-13-4-3-7(6)10-11-8/h2-5H2,1H3,(H,10,11)
InChIKeyNIQZAUPMNUPTMP-UHFFFAOYSA-N
XLogP0.66
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate (CID 20784929) is ethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c2c1COCC2.
What is the InChIKey of ethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate?
The InChIKey is NIQZAUPMNUPTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-14-9(12)8-6-5-13-4-3-7(6)10-11-8/h2-5H2,1H3,(H,10,11).
What are the key properties of ethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate?
ethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate is sourced from PubChem (CID 20784929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).