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

C27H25Cl2N3O2 — CID 59450194

IUPACN-(1-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)NC34CC5CC(CC(C5)C3)C4)nn(-c3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C27H25Cl2N3O2/c1-14-2-4-19-22(6-14)34-25-23(31-32(24(19)25)21-5-3-18(28)10-20(21)29)26(33)30-27-11-15-7-16(12-27)9-17(8-15)13-27/h2-6,10,15-17H,7-9,11-13H2,1H3,(H,30,33)
InChIKeyOLLGNFVGPYHFKL-UHFFFAOYSA-N
MW494.42 g/mol
LogP7.09
Rot. Bonds3

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

N-(1-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (PubChem CID 59450194) has the molecular formula C27H25Cl2N3O2 and a molecular weight of 494.42 g/mol. Its IUPAC name is N-(1-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
PubChem CID59450194
Molecular FormulaC27H25Cl2N3O2
Molecular Weight494.42 g/mol
Exact Mass493.13
IUPAC NameN-(1-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)oc1c(C(=O)NC34CC5CC(CC(C5)C3)C4)nn(-c3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C27H25Cl2N3O2/c1-14-2-4-19-22(6-14)34-25-23(31-32(24(19)25)21-5-3-18(28)10-20(21)29)26(33)30-27-11-15-7-16(12-27)9-17(8-15)13-27/h2-6,10,15-17H,7-9,11-13H2,1H3,(H,30,33)
InChIKeyOLLGNFVGPYHFKL-UHFFFAOYSA-N
XLogP7.09
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 ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (CID 59450194) is N-(1-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is Cc1ccc2c(c1)oc1c(C(=O)NC34CC5CC(CC(C5)C3)C4)nn(-c3ccc(Cl)cc3Cl)c12.
What is the InChIKey of N-(1-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The InChIKey is OLLGNFVGPYHFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O2/c1-14-2-4-19-22(6-14)34-25-23(31-32(24(19)25)21-5-3-18(28)10-20(21)29)26(33)30-27-11-15-7-16(12-27)9-17(8-15)13-27/h2-6,10,15-17H,7-9,11-13H2,1H3,(H,30,33).
What are the key properties of N-(1-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
N-(1-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 7.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-(2,4-dichlorophenyl)-6-methyl-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 59450194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).