methyl 3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-5-carboxylate

C9H12N2O2 — CID 134168016

IUPACmethyl 3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-5-carboxylate
SMILESCOC(=O)C1Cc2n[nH]c(C)c2C1
InChIInChI=1S/C9H12N2O2/c1-5-7-3-6(9(12)13-2)4-8(7)11-10-5/h6H,3-4H2,1-2H3,(H,10,11)
InChIKeyBWQSZFOQTVHUAP-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.61
Rot. Bonds1

About methyl 3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-5-carboxylate

methyl 3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-5-carboxylate (PubChem CID 134168016) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl 3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-5-carboxylate
PubChem CID134168016
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl 3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-5-carboxylate
SMILESCOC(=O)C1Cc2n[nH]c(C)c2C1
InChIInChI=1S/C9H12N2O2/c1-5-7-3-6(9(12)13-2)4-8(7)11-10-5/h6H,3-4H2,1-2H3,(H,10,11)
InChIKeyBWQSZFOQTVHUAP-UHFFFAOYSA-N
XLogP0.61
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-5-carboxylate?
The IUPAC name of methyl 3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-5-carboxylate (CID 134168016) is methyl 3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-5-carboxylate is COC(=O)C1Cc2n[nH]c(C)c2C1.
What is the InChIKey of methyl 3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-5-carboxylate?
The InChIKey is BWQSZFOQTVHUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-5-7-3-6(9(12)13-2)4-8(7)11-10-5/h6H,3-4H2,1-2H3,(H,10,11).
What are the key properties of methyl 3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-5-carboxylate?
methyl 3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-5-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-5-carboxylate is sourced from PubChem (CID 134168016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).