2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole

C16H20N2 — CID 146491613

IUPAC2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole
SMILESCn1nc2c(c1-c1ccccc1)CCCCCC2
InChIInChI=1S/C16H20N2/c1-18-16(13-9-5-4-6-10-13)14-11-7-2-3-8-12-15(14)17-18/h4-6,9-10H,2-3,7-8,11-12H2,1H3
InChIKeyCPNMARDFLWOLLM-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.75
Rot. Bonds1

About 2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole

2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole (PubChem CID 146491613) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole.

Molecular Properties

Compound Name2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole
PubChem CID146491613
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole
SMILESCn1nc2c(c1-c1ccccc1)CCCCCC2
InChIInChI=1S/C16H20N2/c1-18-16(13-9-5-4-6-10-13)14-11-7-2-3-8-12-15(14)17-18/h4-6,9-10H,2-3,7-8,11-12H2,1H3
InChIKeyCPNMARDFLWOLLM-UHFFFAOYSA-N
XLogP3.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole?
The IUPAC name of 2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole (CID 146491613) is 2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole.
What is the SMILES notation for 2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole?
The canonical SMILES for 2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole is Cn1nc2c(c1-c1ccccc1)CCCCCC2.
What is the InChIKey of 2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole?
The InChIKey is CPNMARDFLWOLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2/c1-18-16(13-9-5-4-6-10-13)14-11-7-2-3-8-12-15(14)17-18/h4-6,9-10H,2-3,7-8,11-12H2,1H3.
What are the key properties of 2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole?
2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole has a molecular weight of 240.35 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole is sourced from PubChem (CID 146491613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).