ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate

C9H12N2O2 — CID 167467801

IUPACethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate
SMILESCCOC(=O)C1Cc2cn[nH]c2C1
InChIInChI=1S/C9H12N2O2/c1-2-13-9(12)6-3-7-5-10-11-8(7)4-6/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyAMAYIVZZRUBMGO-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.69
Rot. Bonds2

About ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate

ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate (PubChem CID 167467801) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate
PubChem CID167467801
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Nameethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate
SMILESCCOC(=O)C1Cc2cn[nH]c2C1
InChIInChI=1S/C9H12N2O2/c1-2-13-9(12)6-3-7-5-10-11-8(7)4-6/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyAMAYIVZZRUBMGO-UHFFFAOYSA-N
XLogP0.69
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate (CID 167467801) is ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate is CCOC(=O)C1Cc2cn[nH]c2C1.
What is the InChIKey of ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate?
The InChIKey is AMAYIVZZRUBMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-13-9(12)6-3-7-5-10-11-8(7)4-6/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate?
ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate is sourced from PubChem (CID 167467801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).