1-(2-chlorophenyl)-N-(1-methoxy-2-phenylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C20H17ClF3N3O2 — CID 57473693

IUPAC1-(2-chlorophenyl)-N-(1-methoxy-2-phenylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOC(Cc1ccccc1)NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C20H17ClF3N3O2/c1-29-18(11-13-7-3-2-4-8-13)25-19(28)16-12-17(20(22,23)24)26-27(16)15-10-6-5-9-14(15)21/h2-10,12,18H,11H2,1H3,(H,25,28)
InChIKeyHSEWFVYQEKXSCX-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.49
Rot. Bonds6

About 1-(2-chlorophenyl)-N-(1-methoxy-2-phenylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(2-chlorophenyl)-N-(1-methoxy-2-phenylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 57473693) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-(1-methoxy-2-phenylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-(1-methoxy-2-phenylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID57473693
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name1-(2-chlorophenyl)-N-(1-methoxy-2-phenylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOC(Cc1ccccc1)NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C20H17ClF3N3O2/c1-29-18(11-13-7-3-2-4-8-13)25-19(28)16-12-17(20(22,23)24)26-27(16)15-10-6-5-9-14(15)21/h2-10,12,18H,11H2,1H3,(H,25,28)
InChIKeyHSEWFVYQEKXSCX-UHFFFAOYSA-N
XLogP4.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-(1-methoxy-2-phenylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-(1-methoxy-2-phenylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 57473693) is 1-(2-chlorophenyl)-N-(1-methoxy-2-phenylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-(1-methoxy-2-phenylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-(1-methoxy-2-phenylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is COC(Cc1ccccc1)NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-N-(1-methoxy-2-phenylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HSEWFVYQEKXSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-29-18(11-13-7-3-2-4-8-13)25-19(28)16-12-17(20(22,23)24)26-27(16)15-10-6-5-9-14(15)21/h2-10,12,18H,11H2,1H3,(H,25,28).
What are the key properties of 1-(2-chlorophenyl)-N-(1-methoxy-2-phenylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(2-chlorophenyl)-N-(1-methoxy-2-phenylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 423.82 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-(1-methoxy-2-phenylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 57473693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).