N-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide

C26H26BrCl2N3O — CID 58326323

IUPACN-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C26H26BrCl2N3O/c27-19-3-1-18(2-4-19)24-11-22(31-32(24)23-6-5-20(28)10-21(23)29)25(33)30-26-12-15-7-16(13-26)9-17(8-15)14-26/h1-6,10,15-17,24H,7-9,11-14H2,(H,30,33)
InChIKeyBGHACEWYKBNGJB-UHFFFAOYSA-N
MW547.32 g/mol
LogP7.15
Rot. Bonds4

About N-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide

N-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 58326323) has the molecular formula C26H26BrCl2N3O and a molecular weight of 547.32 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
PubChem CID58326323
Molecular FormulaC26H26BrCl2N3O
Molecular Weight547.32 g/mol
Exact Mass545.06
IUPAC NameN-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C26H26BrCl2N3O/c27-19-3-1-18(2-4-19)24-11-22(31-32(24)23-6-5-20(28)10-21(23)29)25(33)30-26-12-15-7-16(13-26)9-17(8-15)14-26/h1-6,10,15-17,24H,7-9,11-14H2,(H,30,33)
InChIKeyBGHACEWYKBNGJB-UHFFFAOYSA-N
XLogP7.15
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.32
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide (CID 58326323) is N-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)cc2)C1.
What is the InChIKey of N-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is BGHACEWYKBNGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrCl2N3O/c27-19-3-1-18(2-4-19)24-11-22(31-32(24)23-6-5-20(28)10-21(23)29)25(33)30-26-12-15-7-16(13-26)9-17(8-15)14-26/h1-6,10,15-17,24H,7-9,11-14H2,(H,30,33).
What are the key properties of N-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide?
N-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 547.32 g/mol, XLogP of 7.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 58326323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).