1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

C28H32ClN3O2 — CID 70848965

IUPAC1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)NCC3CCC4CC3C4(C)C)nn(C3=CCC(C)C=C3Cl)c12
InChIInChI=1S/C28H32ClN3O2/c1-15-6-10-22(21(29)11-15)32-25-19-9-5-16(2)12-23(19)34-26(25)24(31-32)27(33)30-14-17-7-8-18-13-20(17)28(18,3)4/h5,9-12,15,17-18,20H,6-8,13-14H2,1-4H3,(H,30,33)
InChIKeyOFFYANPBSXYWSQ-UHFFFAOYSA-N
MW478.04 g/mol
LogP6.90
Rot. Bonds4

About 1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (PubChem CID 70848965) has the molecular formula C28H32ClN3O2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
PubChem CID70848965
Molecular FormulaC28H32ClN3O2
Molecular Weight478.04 g/mol
Exact Mass477.22
IUPAC Name1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)NCC3CCC4CC3C4(C)C)nn(C3=CCC(C)C=C3Cl)c12
InChIInChI=1S/C28H32ClN3O2/c1-15-6-10-22(21(29)11-15)32-25-19-9-5-16(2)12-23(19)34-26(25)24(31-32)27(33)30-14-17-7-8-18-13-20(17)28(18,3)4/h5,9-12,15,17-18,20H,6-8,13-14H2,1-4H3,(H,30,33)
InChIKeyOFFYANPBSXYWSQ-UHFFFAOYSA-N
XLogP6.90
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (CID 70848965) is 1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is Cc1ccc2c(c1)oc1c(C(=O)NCC3CCC4CC3C4(C)C)nn(C3=CCC(C)C=C3Cl)c12.
What is the InChIKey of 1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The InChIKey is OFFYANPBSXYWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O2/c1-15-6-10-22(21(29)11-15)32-25-19-9-5-16(2)12-23(19)34-26(25)24(31-32)27(33)30-14-17-7-8-18-13-20(17)28(18,3)4/h5,9-12,15,17-18,20H,6-8,13-14H2,1-4H3,(H,30,33).
What are the key properties of 1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide has a molecular weight of 478.04 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 70848965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).