1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

C27H27Cl2N3O2 — CID 90644817

IUPAC1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)N[C@@H]3CC4CC([C@H]3C)C4(C)C)nn(-c3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C27H27Cl2N3O2/c1-13-5-7-17-22(9-13)34-25-23(31-32(24(17)25)21-8-6-16(28)12-19(21)29)26(33)30-20-11-15-10-18(14(20)2)27(15,3)4/h5-9,12,14-15,18,20H,10-11H2,1-4H3,(H,30,33)/t14-,15?,18?,20-/m1/s1
InChIKeyPXPIUDRGSNAJCI-LDTOYTENSA-N
MW496.44 g/mol
LogP7.19
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (PubChem CID 90644817) has the molecular formula C27H27Cl2N3O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
PubChem CID90644817
Molecular FormulaC27H27Cl2N3O2
Molecular Weight496.44 g/mol
Exact Mass495.15
IUPAC Name1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)N[C@@H]3CC4CC([C@H]3C)C4(C)C)nn(-c3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C27H27Cl2N3O2/c1-13-5-7-17-22(9-13)34-25-23(31-32(24(17)25)21-8-6-16(28)12-19(21)29)26(33)30-20-11-15-10-18(14(20)2)27(15,3)4/h5-9,12,14-15,18,20H,10-11H2,1-4H3,(H,30,33)/t14-,15?,18?,20-/m1/s1
InChIKeyPXPIUDRGSNAJCI-LDTOYTENSA-N
XLogP7.19
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (CID 90644817) is 1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is Cc1ccc2c(c1)oc1c(C(=O)N[C@@H]3CC4CC([C@H]3C)C4(C)C)nn(-c3ccc(Cl)cc3Cl)c12.
What is the InChIKey of 1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The InChIKey is PXPIUDRGSNAJCI-LDTOYTENSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2/c1-13-5-7-17-22(9-13)34-25-23(31-32(24(17)25)21-8-6-16(28)12-19(21)29)26(33)30-20-11-15-10-18(14(20)2)27(15,3)4/h5-9,12,14-15,18,20H,10-11H2,1-4H3,(H,30,33)/t14-,15?,18?,20-/m1/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide has a molecular weight of 496.44 g/mol, XLogP of 7.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-6-methyl-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 90644817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).