1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

C27H27Cl2N3O2 — CID 90644818

IUPAC1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)N[C@H]3CC4CC[C@]3(C)C4(C)C)nn(-c3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C27H27Cl2N3O2/c1-14-5-7-17-20(11-14)34-24-22(31-32(23(17)24)19-8-6-16(28)13-18(19)29)25(33)30-21-12-15-9-10-27(21,4)26(15,2)3/h5-8,11,13,15,21H,9-10,12H2,1-4H3,(H,30,33)/t15?,21-,27-/m0/s1
InChIKeyCNBPDTSHWYACCT-VYXAIIGSSA-N
MW496.44 g/mol
LogP7.33
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (PubChem CID 90644818) 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-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
PubChem CID90644818
Molecular FormulaC27H27Cl2N3O2
Molecular Weight496.44 g/mol
Exact Mass495.15
IUPAC Name1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)N[C@H]3CC4CC[C@]3(C)C4(C)C)nn(-c3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C27H27Cl2N3O2/c1-14-5-7-17-20(11-14)34-24-22(31-32(23(17)24)19-8-6-16(28)13-18(19)29)25(33)30-21-12-15-9-10-27(21,4)26(15,2)3/h5-8,11,13,15,21H,9-10,12H2,1-4H3,(H,30,33)/t15?,21-,27-/m0/s1
InChIKeyCNBPDTSHWYACCT-VYXAIIGSSA-N
XLogP7.33
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 ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]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-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (CID 90644818) is 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is Cc1ccc2c(c1)oc1c(C(=O)N[C@H]3CC4CC[C@]3(C)C4(C)C)nn(-c3ccc(Cl)cc3Cl)c12.
What is the InChIKey of 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The InChIKey is CNBPDTSHWYACCT-VYXAIIGSSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2/c1-14-5-7-17-20(11-14)34-24-22(31-32(23(17)24)19-8-6-16(28)13-18(19)29)25(33)30-21-12-15-9-10-27(21,4)26(15,2)3/h5-8,11,13,15,21H,9-10,12H2,1-4H3,(H,30,33)/t15?,21-,27-/m0/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide has a molecular weight of 496.44 g/mol, XLogP of 7.33, 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-[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 90644818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).