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

C26H26Cl2FN3O — CID 58326300

IUPACN-(2-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(F)cc2)C1
InChIInChI=1S/C26H26Cl2FN3O/c27-19-3-6-23(21(28)12-19)32-24(16-1-4-20(29)5-2-16)13-22(31-32)26(33)30-25-17-8-14-7-15(10-17)11-18(25)9-14/h1-6,12,14-15,17-18,24-25H,7-11,13H2,(H,30,33)
InChIKeyQWKJXMSGBAHWDO-UHFFFAOYSA-N
MW486.42 g/mol
LogP6.38
Rot. Bonds4

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

N-(2-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 58326300) has the molecular formula C26H26Cl2FN3O and a molecular weight of 486.42 g/mol. Its IUPAC name is N-(2-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
PubChem CID58326300
Molecular FormulaC26H26Cl2FN3O
Molecular Weight486.42 g/mol
Exact Mass485.14
IUPAC NameN-(2-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(F)cc2)C1
InChIInChI=1S/C26H26Cl2FN3O/c27-19-3-6-23(21(28)12-19)32-24(16-1-4-20(29)5-2-16)13-22(31-32)26(33)30-25-17-8-14-7-15(10-17)11-18(25)9-14/h1-6,12,14-15,17-18,24-25H,7-11,13H2,(H,30,33)
InChIKeyQWKJXMSGBAHWDO-UHFFFAOYSA-N
XLogP6.38
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-(2-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide (CID 58326300) is N-(2-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-(2-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide is O=C(NC1C2CC3CC(C2)CC1C3)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(F)cc2)C1.
What is the InChIKey of N-(2-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is QWKJXMSGBAHWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O/c27-19-3-6-23(21(28)12-19)32-24(16-1-4-20(29)5-2-16)13-22(31-32)26(33)30-25-17-8-14-7-15(10-17)11-18(25)9-14/h1-6,12,14-15,17-18,24-25H,7-11,13H2,(H,30,33).
What are the key properties of N-(2-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
N-(2-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 486.42 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 58326300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).