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

C26H26Cl2FN3O — CID 58326379

IUPACN-(1-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(F)cc2)C1
InChIInChI=1S/C26H26Cl2FN3O/c27-19-3-6-23(21(28)10-19)32-24(18-1-4-20(29)5-2-18)11-22(31-32)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)
InChIKeyBGHSJNNWKXHTMQ-UHFFFAOYSA-N
MW486.42 g/mol
LogP6.52
Rot. Bonds4

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

N-(1-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 58326379) has the molecular formula C26H26Cl2FN3O and a molecular weight of 486.42 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
PubChem CID58326379
Molecular FormulaC26H26Cl2FN3O
Molecular Weight486.42 g/mol
Exact Mass485.14
IUPAC NameN-(1-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(F)cc2)C1
InChIInChI=1S/C26H26Cl2FN3O/c27-19-3-6-23(21(28)10-19)32-24(18-1-4-20(29)5-2-18)11-22(31-32)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)
InChIKeyBGHSJNNWKXHTMQ-UHFFFAOYSA-N
XLogP6.52
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 ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide (CID 58326379) is N-(1-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(F)cc2)C1.
What is the InChIKey of N-(1-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is BGHSJNNWKXHTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O/c27-19-3-6-23(21(28)10-19)32-24(18-1-4-20(29)5-2-18)11-22(31-32)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)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
N-(1-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 486.42 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 58326379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).