N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

C28H20ClF3N4O3 — CID 59463293

IUPACN-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C28H20ClF3N4O3/c29-19-8-10-20(11-9-19)39-26-12-7-18(28(30,31)32)14-23(26)34-27(38)36-24(21-5-1-2-6-25(21)37)15-22(35-36)17-4-3-13-33-16-17/h1-14,16,24,37H,15H2,(H,34,38)
InChIKeyAXUOKQSHKIASIK-UHFFFAOYSA-N
MW552.94 g/mol
LogP7.63
Rot. Bonds5

About N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 59463293) has the molecular formula C28H20ClF3N4O3 and a molecular weight of 552.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
PubChem CID59463293
Molecular FormulaC28H20ClF3N4O3
Molecular Weight552.94 g/mol
Exact Mass552.12
IUPAC NameN-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C28H20ClF3N4O3/c29-19-8-10-20(11-9-19)39-26-12-7-18(28(30,31)32)14-23(26)34-27(38)36-24(21-5-1-2-6-25(21)37)15-22(35-36)17-4-3-13-33-16-17/h1-14,16,24,37H,15H2,(H,34,38)
InChIKeyAXUOKQSHKIASIK-UHFFFAOYSA-N
XLogP7.63
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.94
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 59463293) is N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is AXUOKQSHKIASIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N4O3/c29-19-8-10-20(11-9-19)39-26-12-7-18(28(30,31)32)14-23(26)34-27(38)36-24(21-5-1-2-6-25(21)37)15-22(35-36)17-4-3-13-33-16-17/h1-14,16,24,37H,15H2,(H,34,38).
What are the key properties of N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 552.94 g/mol, XLogP of 7.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 59463293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).