4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide

C23H26F3N7O2 — CID 167170765

IUPAC4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCC(=O)N1CCN(C2CN(C(=O)NCc3cnc(C(F)(F)F)nc3)N=C2c2ccc(C)cc2)CC1
InChIInChI=1S/C23H26F3N7O2/c1-15-3-5-18(6-4-15)20-19(32-9-7-31(8-10-32)16(2)34)14-33(30-20)22(35)29-13-17-11-27-21(28-12-17)23(24,25)26/h3-6,11-12,19H,7-10,13-14H2,1-2H3,(H,29,35)
InChIKeyMOSIJXQDYVSUSE-UHFFFAOYSA-N
MW489.50 g/mol
LogP2.27
Rot. Bonds4

About 4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide

4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 167170765) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID167170765
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCC(=O)N1CCN(C2CN(C(=O)NCc3cnc(C(F)(F)F)nc3)N=C2c2ccc(C)cc2)CC1
InChIInChI=1S/C23H26F3N7O2/c1-15-3-5-18(6-4-15)20-19(32-9-7-31(8-10-32)16(2)34)14-33(30-20)22(35)29-13-17-11-27-21(28-12-17)23(24,25)26/h3-6,11-12,19H,7-10,13-14H2,1-2H3,(H,29,35)
InChIKeyMOSIJXQDYVSUSE-UHFFFAOYSA-N
XLogP2.27
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide
CID 167170659
4-[acetyl(methyl)amino]-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 167170763
5-(4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide
CID 167170742
(4R)-4-(3-acetyl-2-oxoimidazolidin-1-yl)-5-(4-methylphenyl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
CID 170318738
(4R)-5-(4-methylphenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
CID 156783160
5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide
CID 18987687
3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 42632886
4-acetyl-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 110706314
5-(4-chlorophenyl)-N-(4-methylphenyl)-4-[4-(4-methyl-2,3,5,6-tetrahydro-1,2,4-triazepin-3-yl)pyrazol-1-yl]-3,4-dihydropyrazole-2-carboxamide
CID 142275286
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide
CID 86869190
4-(3-hydroxyazetidin-1-yl)-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide
CID 162628442
5-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]-4-(2-oxopiperidin-1-yl)-3,4-dihydropyrazole-2-carboxamide
CID 142988270

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide (CID 167170765) is 4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide is CC(=O)N1CCN(C2CN(C(=O)NCc3cnc(C(F)(F)F)nc3)N=C2c2ccc(C)cc2)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is MOSIJXQDYVSUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-15-3-5-18(6-4-15)20-19(32-9-7-31(8-10-32)16(2)34)14-33(30-20)22(35)29-13-17-11-27-21(28-12-17)23(24,25)26/h3-6,11-12,19H,7-10,13-14H2,1-2H3,(H,29,35).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide?
4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 167170765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).