2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one

C13H15N3O — CID 66022503

IUPAC2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
SMILESO=c1c2c([nH]n1-c1ccccn1)CCCCC2
InChIInChI=1S/C13H15N3O/c17-13-10-6-2-1-3-7-11(10)15-16(13)12-8-4-5-9-14-12/h4-5,8-9,15H,1-3,6-7H2
InChIKeyKMDJJTFBDZANNY-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.83
Rot. Bonds1

About 2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one

2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one (PubChem CID 66022503) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one.

Molecular Properties

Compound Name2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
PubChem CID66022503
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
SMILESO=c1c2c([nH]n1-c1ccccn1)CCCCC2
InChIInChI=1S/C13H15N3O/c17-13-10-6-2-1-3-7-11(10)15-16(13)12-8-4-5-9-14-12/h4-5,8-9,15H,1-3,6-7H2
InChIKeyKMDJJTFBDZANNY-UHFFFAOYSA-N
XLogP1.83
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The IUPAC name of 2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one (CID 66022503) is 2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one.
What is the SMILES notation for 2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The canonical SMILES for 2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one is O=c1c2c([nH]n1-c1ccccn1)CCCCC2.
What is the InChIKey of 2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The InChIKey is KMDJJTFBDZANNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c17-13-10-6-2-1-3-7-11(10)15-16(13)12-8-4-5-9-14-12/h4-5,8-9,15H,1-3,6-7H2.
What are the key properties of 2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one has a molecular weight of 229.28 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one is sourced from PubChem (CID 66022503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).