N-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide

C30H29Cl2N3O — CID 127030117

IUPACN-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(C3CC3)ccc1-2
InChIInChI=1S/C30H29Cl2N3O/c31-22-4-6-26(25(32)12-22)35-28-23-5-3-20(19-1-2-19)10-21(23)11-24(28)27(34-35)29(36)33-30-13-16-7-17(14-30)9-18(8-16)15-30/h3-6,10,12,16-19H,1-2,7-9,11,13-15H2,(H,33,36)
InChIKeyKETMMCIOZHJPQM-UHFFFAOYSA-N
MW518.49 g/mol
LogP7.33
Rot. Bonds4

About N-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide

N-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide (PubChem CID 127030117) has the molecular formula C30H29Cl2N3O and a molecular weight of 518.49 g/mol. Its IUPAC name is N-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide
PubChem CID127030117
Molecular FormulaC30H29Cl2N3O
Molecular Weight518.49 g/mol
Exact Mass517.17
IUPAC NameN-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(C3CC3)ccc1-2
InChIInChI=1S/C30H29Cl2N3O/c31-22-4-6-26(25(32)12-22)35-28-23-5-3-20(19-1-2-19)10-21(23)11-24(28)27(34-35)29(36)33-30-13-16-7-17(14-30)9-18(8-16)15-30/h3-6,10,12,16-19H,1-2,7-9,11,13-15H2,(H,33,36)
InChIKeyKETMMCIOZHJPQM-UHFFFAOYSA-N
XLogP7.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide (CID 127030117) is N-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(C3CC3)ccc1-2.
What is the InChIKey of N-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The InChIKey is KETMMCIOZHJPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O/c31-22-4-6-26(25(32)12-22)35-28-23-5-3-20(19-1-2-19)10-21(23)11-24(28)27(34-35)29(36)33-30-13-16-7-17(14-30)9-18(8-16)15-30/h3-6,10,12,16-19H,1-2,7-9,11,13-15H2,(H,33,36).
What are the key properties of N-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide?
N-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide has a molecular weight of 518.49 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide is sourced from PubChem (CID 127030117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).