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

C29H20F6N4O3 — CID 59463358

IUPACN-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C29H20F6N4O3/c30-28(31,32)18-12-19(29(33,34)35)14-22(13-18)42-21-9-7-20(8-10-21)37-27(41)39-25(23-5-1-2-6-26(23)40)15-24(38-39)17-4-3-11-36-16-17/h1-14,16,25,40H,15H2,(H,37,41)
InChIKeyPGDQYBYLBLLTBA-UHFFFAOYSA-N
MW586.49 g/mol
LogP8.00
Rot. Bonds5

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

N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 59463358) has the molecular formula C29H20F6N4O3 and a molecular weight of 586.49 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
PubChem CID59463358
Molecular FormulaC29H20F6N4O3
Molecular Weight586.49 g/mol
Exact Mass586.14
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C29H20F6N4O3/c30-28(31,32)18-12-19(29(33,34)35)14-22(13-18)42-21-9-7-20(8-10-21)37-27(41)39-25(23-5-1-2-6-26(23)40)15-24(38-39)17-4-3-11-36-16-17/h1-14,16,25,40H,15H2,(H,37,41)
InChIKeyPGDQYBYLBLLTBA-UHFFFAOYSA-N
XLogP8.00
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.49
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 59463358) is N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is PGDQYBYLBLLTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6N4O3/c30-28(31,32)18-12-19(29(33,34)35)14-22(13-18)42-21-9-7-20(8-10-21)37-27(41)39-25(23-5-1-2-6-26(23)40)15-24(38-39)17-4-3-11-36-16-17/h1-14,16,25,40H,15H2,(H,37,41).
What are the key properties of N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 586.49 g/mol, XLogP of 8.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 59463358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).