1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid

C9H14N2O2 — CID 59153335

IUPAC1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NNC2CCCCCC12
InChIInChI=1S/C9H14N2O2/c12-9(13)8-6-4-2-1-3-5-7(6)10-11-8/h6-7,10H,1-5H2,(H,12,13)
InChIKeySMKIVQUMBWTNFX-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.98
Rot. Bonds1

About 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid

1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid (PubChem CID 59153335) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid
PubChem CID59153335
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NNC2CCCCCC12
InChIInChI=1S/C9H14N2O2/c12-9(13)8-6-4-2-1-3-5-7(6)10-11-8/h6-7,10H,1-5H2,(H,12,13)
InChIKeySMKIVQUMBWTNFX-UHFFFAOYSA-N
XLogP0.98
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid?
The IUPAC name of 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid (CID 59153335) is 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid?
The canonical SMILES for 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid is O=C(O)C1=NNC2CCCCCC12.
What is the InChIKey of 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid?
The InChIKey is SMKIVQUMBWTNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c12-9(13)8-6-4-2-1-3-5-7(6)10-11-8/h6-7,10H,1-5H2,(H,12,13).
What are the key properties of 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid?
1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrazole-3-carboxylic acid is sourced from PubChem (CID 59153335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).