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

C18H13ClF3N3O3 — CID 71094273

IUPAC1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(NCc1ccc(O)c(O)c1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C18H13ClF3N3O3/c19-11-3-1-2-4-12(11)25-13(8-16(24-25)18(20,21)22)17(28)23-9-10-5-6-14(26)15(27)7-10/h1-8,26-27H,9H2,(H,23,28)
InChIKeyFDLYBCMXFJNJDG-UHFFFAOYSA-N
MW411.77 g/mol
LogP3.89
Rot. Bonds4

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

1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 71094273) has the molecular formula C18H13ClF3N3O3 and a molecular weight of 411.77 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID71094273
Molecular FormulaC18H13ClF3N3O3
Molecular Weight411.77 g/mol
Exact Mass411.06
IUPAC Name1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(NCc1ccc(O)c(O)c1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C18H13ClF3N3O3/c19-11-3-1-2-4-12(11)25-13(8-16(24-25)18(20,21)22)17(28)23-9-10-5-6-14(26)15(27)7-10/h1-8,26-27H,9H2,(H,23,28)
InChIKeyFDLYBCMXFJNJDG-UHFFFAOYSA-N
XLogP3.89
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.77
LogP ≤ 53.89
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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Related Compounds

1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 57458230
1-(2-chlorophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 67338684
N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458229
1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162584761
N-(4-bromophenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59240027
1-(2-chlorophenyl)-N-(1-naphthalen-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 76546077
1-(2-chlorophenyl)-N-(2-phenoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458628
benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate
CID 59240254
1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 71094322
ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 59240163
1-(2-chlorophenyl)-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458231
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide
CID 4587876

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 71094273) is 1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is O=C(NCc1ccc(O)c(O)c1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is FDLYBCMXFJNJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O3/c19-11-3-1-2-4-12(11)25-13(8-16(24-25)18(20,21)22)17(28)23-9-10-5-6-14(26)15(27)7-10/h1-8,26-27H,9H2,(H,23,28).
What are the key properties of 1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 411.77 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 71094273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).