N-propan-2-yl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide

C13H21N3O — CID 53017383

IUPACN-propan-2-yl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
SMILESCC(C)NC(=O)c1n[nH]c2c1CCCCCC2
InChIInChI=1S/C13H21N3O/c1-9(2)14-13(17)12-10-7-5-3-4-6-8-11(10)15-16-12/h9H,3-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyLCORJRSCWYZPQA-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.21
Rot. Bonds2

About N-propan-2-yl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide

N-propan-2-yl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide (PubChem CID 53017383) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-propan-2-yl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
PubChem CID53017383
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-propan-2-yl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
SMILESCC(C)NC(=O)c1n[nH]c2c1CCCCCC2
InChIInChI=1S/C13H21N3O/c1-9(2)14-13(17)12-10-7-5-3-4-6-8-11(10)15-16-12/h9H,3-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyLCORJRSCWYZPQA-UHFFFAOYSA-N
XLogP2.21
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
The IUPAC name of N-propan-2-yl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide (CID 53017383) is N-propan-2-yl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-propan-2-yl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-propan-2-yl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide is CC(C)NC(=O)c1n[nH]c2c1CCCCCC2.
What is the InChIKey of N-propan-2-yl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
The InChIKey is LCORJRSCWYZPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-9(2)14-13(17)12-10-7-5-3-4-6-8-11(10)15-16-12/h9H,3-8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of N-propan-2-yl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
N-propan-2-yl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide has a molecular weight of 235.33 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 53017383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).