N-methyl-3-[1-[4-(prop-2-ynoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide

C29H23F3N4O2 — CID 139593556

IUPACN-methyl-3-[1-[4-(prop-2-ynoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
SMILESC#CC(=O)Nc1ccc(-n2nc(CCC(=O)NC)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H23F3N4O2/c1-3-27(37)34-23-12-15-25(16-13-23)36-26(18-24(35-36)14-17-28(38)33-2)21-6-4-19(5-7-21)20-8-10-22(11-9-20)29(30,31)32/h1,4-13,15-16,18H,14,17H2,2H3,(H,33,38)(H,34,37)
InChIKeyUOGAVVINOTWELT-UHFFFAOYSA-N
MW516.52 g/mol
LogP5.48
Rot. Bonds7

About N-methyl-3-[1-[4-(prop-2-ynoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide

N-methyl-3-[1-[4-(prop-2-ynoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide (PubChem CID 139593556) has the molecular formula C29H23F3N4O2 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-methyl-3-[1-[4-(prop-2-ynoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound NameN-methyl-3-[1-[4-(prop-2-ynoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
PubChem CID139593556
Molecular FormulaC29H23F3N4O2
Molecular Weight516.52 g/mol
Exact Mass516.18
IUPAC NameN-methyl-3-[1-[4-(prop-2-ynoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
SMILESC#CC(=O)Nc1ccc(-n2nc(CCC(=O)NC)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H23F3N4O2/c1-3-27(37)34-23-12-15-25(16-13-23)36-26(18-24(35-36)14-17-28(38)33-2)21-6-4-19(5-7-21)20-8-10-22(11-9-20)29(30,31)32/h1,4-13,15-16,18H,14,17H2,2H3,(H,33,38)(H,34,37)
InChIKeyUOGAVVINOTWELT-UHFFFAOYSA-N
XLogP5.48
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1H-Pyrazole-4-carboxamide, 1,3-diphenyl-5-methyl-N-(phenylmethyl)-
CID 997622
Ilk-IN-1
CID 51051074
N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
CID 73051086
2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
CID 118366018
4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide
CID 118366026
N-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
CID 118366033
5-methyl-1,3-diphenyl-N-(1-phenylethyl)pyrazole-4-carboxamide
CID 3568222
N-(4-fluorobenzyl)-5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 997166
N-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
CID 54577250
3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
CID 118366027
tert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate
CID 118727926
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 25106146

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[1-[4-(prop-2-ynoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide?
The IUPAC name of N-methyl-3-[1-[4-(prop-2-ynoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide (CID 139593556) is N-methyl-3-[1-[4-(prop-2-ynoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for N-methyl-3-[1-[4-(prop-2-ynoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide?
The canonical SMILES for N-methyl-3-[1-[4-(prop-2-ynoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide is C#CC(=O)Nc1ccc(-n2nc(CCC(=O)NC)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of N-methyl-3-[1-[4-(prop-2-ynoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide?
The InChIKey is UOGAVVINOTWELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O2/c1-3-27(37)34-23-12-15-25(16-13-23)36-26(18-24(35-36)14-17-28(38)33-2)21-6-4-19(5-7-21)20-8-10-22(11-9-20)29(30,31)32/h1,4-13,15-16,18H,14,17H2,2H3,(H,33,38)(H,34,37).
What are the key properties of N-methyl-3-[1-[4-(prop-2-ynoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide?
N-methyl-3-[1-[4-(prop-2-ynoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide has a molecular weight of 516.52 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[1-[4-(prop-2-ynoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 139593556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).