1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

C27H29Cl2N3O2 — CID 85470603

IUPAC1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)N[C@@H]3C[C@H](C)CC[C@H]3C(C)C)nn(-c3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C27H29Cl2N3O2/c1-14(2)18-8-5-15(3)11-21(18)30-27(33)24-26-25(19-9-6-16(4)12-23(19)34-26)32(31-24)22-10-7-17(28)13-20(22)29/h6-7,9-10,12-15,18,21H,5,8,11H2,1-4H3,(H,30,33)/t15-,18+,21-/m1/s1
InChIKeyOBOUHKKUNSSQOW-FYINFDKHSA-N
MW498.45 g/mol
LogP7.58
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (PubChem CID 85470603) has the molecular formula C27H29Cl2N3O2 and a molecular weight of 498.45 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
PubChem CID85470603
Molecular FormulaC27H29Cl2N3O2
Molecular Weight498.45 g/mol
Exact Mass497.16
IUPAC Name1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)N[C@@H]3C[C@H](C)CC[C@H]3C(C)C)nn(-c3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C27H29Cl2N3O2/c1-14(2)18-8-5-15(3)11-21(18)30-27(33)24-26-25(19-9-6-16(4)12-23(19)34-26)32(31-24)22-10-7-17(28)13-20(22)29/h6-7,9-10,12-15,18,21H,5,8,11H2,1-4H3,(H,30,33)/t15-,18+,21-/m1/s1
InChIKeyOBOUHKKUNSSQOW-FYINFDKHSA-N
XLogP7.58
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[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,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (CID 85470603) is 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is Cc1ccc2c(c1)oc1c(C(=O)N[C@@H]3C[C@H](C)CC[C@H]3C(C)C)nn(-c3ccc(Cl)cc3Cl)c12.
What is the InChIKey of 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The InChIKey is OBOUHKKUNSSQOW-FYINFDKHSA-N. The full InChI is InChI=1S/C27H29Cl2N3O2/c1-14(2)18-8-5-15(3)11-21(18)30-27(33)24-26-25(19-9-6-16(4)12-23(19)34-26)32(31-24)22-10-7-17(28)13-20(22)29/h6-7,9-10,12-15,18,21H,5,8,11H2,1-4H3,(H,30,33)/t15-,18+,21-/m1/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-6-methyl-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide has a molecular weight of 498.45 g/mol, XLogP of 7.58, 4 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,5R)-5-methyl-2-propan-2-ylcyclohexyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 85470603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).