ethyl 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetate

C12H18N2O3 — CID 66022359

IUPACethyl 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetate
SMILESCCOC(=O)Cn1[nH]c2c(c1=O)CCCCC2
InChIInChI=1S/C12H18N2O3/c1-2-17-11(15)8-14-12(16)9-6-4-3-5-7-10(9)13-14/h13H,2-8H2,1H3
InChIKeyOTEWVOJSMSAQLS-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.01
Rot. Bonds3

About ethyl 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetate

ethyl 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetate (PubChem CID 66022359) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetate
PubChem CID66022359
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameethyl 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetate
SMILESCCOC(=O)Cn1[nH]c2c(c1=O)CCCCC2
InChIInChI=1S/C12H18N2O3/c1-2-17-11(15)8-14-12(16)9-6-4-3-5-7-10(9)13-14/h13H,2-8H2,1H3
InChIKeyOTEWVOJSMSAQLS-UHFFFAOYSA-N
XLogP1.01
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate
CID 20672128
ethyl 2-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)acetate
CID 66022357
2-(2-Hydroxyethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
CID 66020839
Ethyl 2-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)acetate
CID 66022560
2-(3-Oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid
CID 66023180
ethyl 2-(1,4-dioxo-5,6,7,8-tetrahydro-3H-phthalazin-2-yl)acetate
CID 167822468

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetate?
The IUPAC name of ethyl 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetate (CID 66022359) is ethyl 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetate is CCOC(=O)Cn1[nH]c2c(c1=O)CCCCC2.
What is the InChIKey of ethyl 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetate?
The InChIKey is OTEWVOJSMSAQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-17-11(15)8-14-12(16)9-6-4-3-5-7-10(9)13-14/h13H,2-8H2,1H3.
What are the key properties of ethyl 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetate?
ethyl 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetate has a molecular weight of 238.29 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetate is sourced from PubChem (CID 66022359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).