N-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C28H23F3N6O2 — CID 144934350

IUPACN-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ccc(-n2nc(Cc3ccc[nH]c3=O)cc2NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)cc1
InChIInChI=1S/C28H23F3N6O2/c1-17-5-8-21(9-6-17)37-25(16-20(34-37)14-18-4-3-12-32-26(18)38)33-27(39)19-7-10-23(28(29,30)31)22(15-19)24-11-13-36(2)35-24/h3-13,15-16H,14H2,1-2H3,(H,32,38)(H,33,39)
InChIKeyHEGYOPRGVRGQAY-UHFFFAOYSA-N
MW532.53 g/mol
LogP5.13
Rot. Bonds6

About N-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 144934350) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID144934350
Molecular FormulaC28H23F3N6O2
Molecular Weight532.53 g/mol
Exact Mass532.18
IUPAC NameN-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ccc(-n2nc(Cc3ccc[nH]c3=O)cc2NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)cc1
InChIInChI=1S/C28H23F3N6O2/c1-17-5-8-21(9-6-17)37-25(16-20(34-37)14-18-4-3-12-32-26(18)38)33-27(39)19-7-10-23(28(29,30)31)22(15-19)24-11-13-36(2)35-24/h3-13,15-16H,14H2,1-2H3,(H,32,38)(H,33,39)
InChIKeyHEGYOPRGVRGQAY-UHFFFAOYSA-N
XLogP5.13
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-fluorophenyl)-3-[(2Z)-2-hydrazinylidene-2-[2-(2-hydroxyethyl)hydrazinyl]ethyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 144934366
2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408792
3-(1-methylpyrazol-3-yl)-N-[3-(3-oxo-2H-pyridin-6-yl)-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide
CID 152817818
N-[1-(3-methyl-2,3-dihydro-1H-pyrazol-5-yl)-3-(pyrrolidin-1-ylmethyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 144934374
3-(1-methylpyrazol-3-yl)-N-(5-phenyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)benzamide
CID 118392902
3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride
CID 118392804
N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
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N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 43018526
N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392831
4-fluoro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]benzamide
CID 46087927
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide
CID 75524900
N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 46088027

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 144934350) is N-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cc1ccc(-n2nc(Cc3ccc[nH]c3=O)cc2NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is HEGYOPRGVRGQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c1-17-5-8-21(9-6-17)37-25(16-20(34-37)14-18-4-3-12-32-26(18)38)33-27(39)19-7-10-23(28(29,30)31)22(15-19)24-11-13-36(2)35-24/h3-13,15-16H,14H2,1-2H3,(H,32,38)(H,33,39).
What are the key properties of N-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 532.53 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 144934350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).