5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide

C22H22F3N5O3 — CID 167170659

IUPAC5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCc1ccc(C2=NN(C(=O)NCc3ccc(OC(F)(F)F)nc3)CC2N2CCCC2=O)cc1
InChIInChI=1S/C22H22F3N5O3/c1-14-4-7-16(8-5-14)20-17(29-10-2-3-19(29)31)13-30(28-20)21(32)27-12-15-6-9-18(26-11-15)33-22(23,24)25/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,27,32)
InChIKeyZVQVSRDJTJZZIX-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.21
Rot. Bonds5

About 5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide

5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 167170659) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID167170659
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCc1ccc(C2=NN(C(=O)NCc3ccc(OC(F)(F)F)nc3)CC2N2CCCC2=O)cc1
InChIInChI=1S/C22H22F3N5O3/c1-14-4-7-16(8-5-14)20-17(29-10-2-3-19(29)31)13-30(28-20)21(32)27-12-15-6-9-18(26-11-15)33-22(23,24)25/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,27,32)
InChIKeyZVQVSRDJTJZZIX-UHFFFAOYSA-N
XLogP3.21
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-acetylpiperazin-1-yl)-5-(4-methylphenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-3,4-dihydropyrazole-2-carboxamide
CID 167170765
5-(4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide
CID 167170742
4-[acetyl(methyl)amino]-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 167170763
(4R)-5-(4-methylphenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
CID 156783160
(3R)-N-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 95760901
N-[(4-methylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9325430
4-(4-methyl-2-oxopiperazin-1-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl chloride
CID 167170749
3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 45137636
(2S)-N-[(4-methylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 92736824
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 55797664
N-[(6-methoxy-3-pyridinyl)methyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87003003
(3S)-1-[(6-methoxy-3-pyridinyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81119248

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide (CID 167170659) is 5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide is Cc1ccc(C2=NN(C(=O)NCc3ccc(OC(F)(F)F)nc3)CC2N2CCCC2=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is ZVQVSRDJTJZZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-14-4-7-16(8-5-14)20-17(29-10-2-3-19(29)31)13-30(28-20)21(32)27-12-15-6-9-18(26-11-15)33-22(23,24)25/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,27,32).
What are the key properties of 5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide?
5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 167170659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).