5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide

C23H17ClF3N3O — CID 150606383

IUPAC5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide
SMILES[2H]c1ccccc1C1=C(c2ccc(Cl)cc2)NN(C(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H17ClF3N3O/c24-18-11-9-16(10-12-18)21-20(15-5-2-1-3-6-15)14-30(29-21)22(31)28-19-8-4-7-17(13-19)23(25,26)27/h1-13,29H,14H2,(H,28,31)/i5D
InChIKeyISYRMZLYBMVPHU-UICOGKGYSA-N
MW444.86 g/mol
LogP6.28
Rot. Bonds3

About 5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide

5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide (PubChem CID 150606383) has the molecular formula C23H17ClF3N3O and a molecular weight of 444.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide
PubChem CID150606383
Molecular FormulaC23H17ClF3N3O
Molecular Weight444.86 g/mol
Exact Mass444.11
IUPAC Name5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide
SMILES[2H]c1ccccc1C1=C(c2ccc(Cl)cc2)NN(C(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H17ClF3N3O/c24-18-11-9-16(10-12-18)21-20(15-5-2-1-3-6-15)14-30(29-21)22(31)28-19-8-4-7-17(13-19)23(25,26)27/h1-13,29H,14H2,(H,28,31)/i5D
InChIKeyISYRMZLYBMVPHU-UICOGKGYSA-N
XLogP6.28
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.86
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide (CID 150606383) is 5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide is [2H]c1ccccc1C1=C(c2ccc(Cl)cc2)NN(C(=O)Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide?
The InChIKey is ISYRMZLYBMVPHU-UICOGKGYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O/c24-18-11-9-16(10-12-18)21-20(15-5-2-1-3-6-15)14-30(29-21)22(31)28-19-8-4-7-17(13-19)23(25,26)27/h1-13,29H,14H2,(H,28,31)/i5D.
What are the key properties of 5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide has a molecular weight of 444.86 g/mol, XLogP of 6.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(2-deuteriophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 150606383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).