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

C27H27Cl2N3O2 — CID 90644819

IUPAC1-(2,4-dichlorophenyl)-6-methyl-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)N[C@H]3C4(C)CCC(C4)C3(C)C)nn(-c3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C27H27Cl2N3O2/c1-14-5-7-17-20(11-14)34-23-21(31-32(22(17)23)19-8-6-16(28)12-18(19)29)24(33)30-25-26(2,3)15-9-10-27(25,4)13-15/h5-8,11-12,15,25H,9-10,13H2,1-4H3,(H,30,33)/t15?,25-,27?/m1/s1
InChIKeyNOGWAVDJJOOOIB-ZJSRAISFSA-N
MW496.44 g/mol
LogP7.33
Rot. Bonds3

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

1-(2,4-dichlorophenyl)-6-methyl-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (PubChem CID 90644819) 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-[(2S)-1,3,3-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-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
PubChem CID90644819
Molecular FormulaC27H27Cl2N3O2
Molecular Weight496.44 g/mol
Exact Mass495.15
IUPAC Name1-(2,4-dichlorophenyl)-6-methyl-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)N[C@H]3C4(C)CCC(C4)C3(C)C)nn(-c3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C27H27Cl2N3O2/c1-14-5-7-17-20(11-14)34-23-21(31-32(22(17)23)19-8-6-16(28)12-18(19)29)24(33)30-25-26(2,3)15-9-10-27(25,4)13-15/h5-8,11-12,15,25H,9-10,13H2,1-4H3,(H,30,33)/t15?,25-,27?/m1/s1
InChIKeyNOGWAVDJJOOOIB-ZJSRAISFSA-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-[(2S)-1,3,3-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-[(2S)-1,3,3-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-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (CID 90644819) is 1-(2,4-dichlorophenyl)-6-methyl-N-[(2S)-1,3,3-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-[(2S)-1,3,3-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-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is Cc1ccc2c(c1)oc1c(C(=O)N[C@H]3C4(C)CCC(C4)C3(C)C)nn(-c3ccc(Cl)cc3Cl)c12.
What is the InChIKey of 1-(2,4-dichlorophenyl)-6-methyl-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The InChIKey is NOGWAVDJJOOOIB-ZJSRAISFSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2/c1-14-5-7-17-20(11-14)34-23-21(31-32(22(17)23)19-8-6-16(28)12-18(19)29)24(33)30-25-26(2,3)15-9-10-27(25,4)13-15/h5-8,11-12,15,25H,9-10,13H2,1-4H3,(H,30,33)/t15?,25-,27?/m1/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-6-methyl-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-6-methyl-N-[(2S)-1,3,3-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-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 90644819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).