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

C10H14N2O3 — CID 66023180

IUPAC2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid
SMILESO=C(O)Cn1[nH]c2c(c1=O)CCCCC2
InChIInChI=1S/C10H14N2O3/c13-9(14)6-12-10(15)7-4-2-1-3-5-8(7)11-12/h11H,1-6H2,(H,13,14)
InChIKeyUCCIAJHKIZVOFJ-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.53
Rot. Bonds2

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

2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid (PubChem CID 66023180) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid
PubChem CID66023180
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid
SMILESO=C(O)Cn1[nH]c2c(c1=O)CCCCC2
InChIInChI=1S/C10H14N2O3/c13-9(14)6-12-10(15)7-4-2-1-3-5-8(7)11-12/h11H,1-6H2,(H,13,14)
InChIKeyUCCIAJHKIZVOFJ-UHFFFAOYSA-N
XLogP0.53
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid?
The IUPAC name of 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid (CID 66023180) is 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid.
What is the SMILES notation for 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid?
The canonical SMILES for 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid is O=C(O)Cn1[nH]c2c(c1=O)CCCCC2.
What is the InChIKey of 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid?
The InChIKey is UCCIAJHKIZVOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c13-9(14)6-12-10(15)7-4-2-1-3-5-8(7)11-12/h11H,1-6H2,(H,13,14).
What are the key properties of 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid?
2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid has a molecular weight of 210.23 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid is sourced from PubChem (CID 66023180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).