N-(2-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

C27H25Cl2N3O2 — CID 59450193

IUPACN-(2-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)NC3C4CC5CC(C4)CC3C5)nn(-c3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C27H25Cl2N3O2/c1-13-2-4-19-22(6-13)34-26-24(31-32(25(19)26)21-5-3-18(28)12-20(21)29)27(33)30-23-16-8-14-7-15(10-16)11-17(23)9-14/h2-6,12,14-17,23H,7-11H2,1H3,(H,30,33)
InChIKeyUTWNYTQISWYBSM-UHFFFAOYSA-N
MW494.42 g/mol
LogP6.94
Rot. Bonds3

About N-(2-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

N-(2-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (PubChem CID 59450193) has the molecular formula C27H25Cl2N3O2 and a molecular weight of 494.42 g/mol. Its IUPAC name is N-(2-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
PubChem CID59450193
Molecular FormulaC27H25Cl2N3O2
Molecular Weight494.42 g/mol
Exact Mass493.13
IUPAC NameN-(2-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)NC3C4CC5CC(C4)CC3C5)nn(-c3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C27H25Cl2N3O2/c1-13-2-4-19-22(6-13)34-26-24(31-32(25(19)26)21-5-3-18(28)12-20(21)29)27(33)30-23-16-8-14-7-15(10-16)11-17(23)9-14/h2-6,12,14-17,23H,7-11H2,1H3,(H,30,33)
InChIKeyUTWNYTQISWYBSM-UHFFFAOYSA-N
XLogP6.94
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of N-(2-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (CID 59450193) is N-(2-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for N-(2-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is Cc1ccc2c(c1)oc1c(C(=O)NC3C4CC5CC(C4)CC3C5)nn(-c3ccc(Cl)cc3Cl)c12.
What is the InChIKey of N-(2-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The InChIKey is UTWNYTQISWYBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O2/c1-13-2-4-19-22(6-13)34-26-24(31-32(25(19)26)21-5-3-18(28)12-20(21)29)27(33)30-23-16-8-14-7-15(10-16)11-17(23)9-14/h2-6,12,14-17,23H,7-11H2,1H3,(H,30,33).
What are the key properties of N-(2-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
N-(2-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide has a molecular weight of 494.42 g/mol, XLogP of 6.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 59450193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).