1-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H15ClF3N3O3 — CID 90894991

IUPAC1-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C19H15ClF3N3O3/c20-12-2-4-13(5-3-12)26-17(19(21,22)23)14(10-25-26)18(29)24-8-7-11-1-6-15(27)16(28)9-11/h1-6,9-10,27-28H,7-8H2,(H,24,29)
InChIKeyBBFQCMLGEBBSGZ-UHFFFAOYSA-N
MW425.79 g/mol
LogP3.93
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 90894991) has the molecular formula C19H15ClF3N3O3 and a molecular weight of 425.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID90894991
Molecular FormulaC19H15ClF3N3O3
Molecular Weight425.79 g/mol
Exact Mass425.08
IUPAC Name1-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C19H15ClF3N3O3/c20-12-2-4-13(5-3-12)26-17(19(21,22)23)14(10-25-26)18(29)24-8-7-11-1-6-15(27)16(28)9-11/h1-6,9-10,27-28H,7-8H2,(H,24,29)
InChIKeyBBFQCMLGEBBSGZ-UHFFFAOYSA-N
XLogP3.93
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.79
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 90894991) is 1-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCc1ccc(O)c(O)c1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BBFQCMLGEBBSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O3/c20-12-2-4-13(5-3-12)26-17(19(21,22)23)14(10-25-26)18(29)24-8-7-11-1-6-15(27)16(28)9-11/h1-6,9-10,27-28H,7-8H2,(H,24,29).
What are the key properties of 1-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 425.79 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 90894991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).