1,2,3,3a,4,5-hexahydrocyclohepta[c]pyrazole-6-carboxamide

C9H13N3O — CID 144972905

IUPAC1,2,3,3a,4,5-hexahydrocyclohepta[c]pyrazole-6-carboxamide
SMILESNC(=O)C1=CC=C2NNCC2CC1
InChIInChI=1S/C9H13N3O/c10-9(13)6-1-2-7-5-11-12-8(7)4-3-6/h3-4,7,11-12H,1-2,5H2,(H2,10,13)
InChIKeyQZSWALFBRGRNIT-UHFFFAOYSA-N
MW179.22 g/mol
LogP-0.20
Rot. Bonds1

About 1,2,3,3a,4,5-hexahydrocyclohepta[c]pyrazole-6-carboxamide

1,2,3,3a,4,5-hexahydrocyclohepta[c]pyrazole-6-carboxamide (PubChem CID 144972905) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 1,2,3,3a,4,5-hexahydrocyclohepta[c]pyrazole-6-carboxamide.

Molecular Properties

Compound Name1,2,3,3a,4,5-hexahydrocyclohepta[c]pyrazole-6-carboxamide
PubChem CID144972905
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name1,2,3,3a,4,5-hexahydrocyclohepta[c]pyrazole-6-carboxamide
SMILESNC(=O)C1=CC=C2NNCC2CC1
InChIInChI=1S/C9H13N3O/c10-9(13)6-1-2-7-5-11-12-8(7)4-3-6/h3-4,7,11-12H,1-2,5H2,(H2,10,13)
InChIKeyQZSWALFBRGRNIT-UHFFFAOYSA-N
XLogP-0.20
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5-hexahydrocyclohepta[c]pyrazole-6-carboxamide?
The IUPAC name of 1,2,3,3a,4,5-hexahydrocyclohepta[c]pyrazole-6-carboxamide (CID 144972905) is 1,2,3,3a,4,5-hexahydrocyclohepta[c]pyrazole-6-carboxamide.
What is the SMILES notation for 1,2,3,3a,4,5-hexahydrocyclohepta[c]pyrazole-6-carboxamide?
The canonical SMILES for 1,2,3,3a,4,5-hexahydrocyclohepta[c]pyrazole-6-carboxamide is NC(=O)C1=CC=C2NNCC2CC1.
What is the InChIKey of 1,2,3,3a,4,5-hexahydrocyclohepta[c]pyrazole-6-carboxamide?
The InChIKey is QZSWALFBRGRNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c10-9(13)6-1-2-7-5-11-12-8(7)4-3-6/h3-4,7,11-12H,1-2,5H2,(H2,10,13).
What are the key properties of 1,2,3,3a,4,5-hexahydrocyclohepta[c]pyrazole-6-carboxamide?
1,2,3,3a,4,5-hexahydrocyclohepta[c]pyrazole-6-carboxamide has a molecular weight of 179.22 g/mol, XLogP of -0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5-hexahydrocyclohepta[c]pyrazole-6-carboxamide is sourced from PubChem (CID 144972905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).