(3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

C22H27N5O2 — CID 52503104

IUPAC(3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCc1ccc([C@@H](CNC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)N(C)C)cc1
InChIInChI=1S/C22H27N5O2/c1-15-9-11-16(12-10-15)20(26(2)3)14-24-22(29)18-13-19(21(23)28)27(25-18)17-7-5-4-6-8-17/h4-12,19-20H,13-14H2,1-3H3,(H2,23,28)(H,24,29)/t19-,20-/m1/s1
InChIKeyOYOKMZILXNORIN-WOJBJXKFSA-N
MW393.49 g/mol
LogP1.83
Rot. Bonds7

About (3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

(3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 52503104) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID52503104
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCc1ccc([C@@H](CNC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)N(C)C)cc1
InChIInChI=1S/C22H27N5O2/c1-15-9-11-16(12-10-15)20(26(2)3)14-24-22(29)18-13-19(21(23)28)27(25-18)17-7-5-4-6-8-17/h4-12,19-20H,13-14H2,1-3H3,(H2,23,28)(H,24,29)/t19-,20-/m1/s1
InChIKeyOYOKMZILXNORIN-WOJBJXKFSA-N
XLogP1.83
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-5-N-(5-methyl-2-pyridinyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36623710
(3S)-5-N-(2-phenoxyethyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 32935230
(3S)-5-N-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 52509242
(3R)-5-N-(4-methyl-2-pyridinyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36623786
(3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 94562873
(3R)-2-phenyl-5-N-(2-thiophen-3-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 51938051
N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-phenylbenzamide
CID 8701383
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 55560726
2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46434400
(3S)-5-N-[2-(methylcarbamoyl)phenyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999608
5-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 134022863
5-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 56524247

Frequently Asked Questions

What is the IUPAC name of (3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (CID 52503104) is (3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is Cc1ccc([C@@H](CNC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)N(C)C)cc1.
What is the InChIKey of (3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is OYOKMZILXNORIN-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-9-11-16(12-10-15)20(26(2)3)14-24-22(29)18-13-19(21(23)28)27(25-18)17-7-5-4-6-8-17/h4-12,19-20H,13-14H2,1-3H3,(H2,23,28)(H,24,29)/t19-,20-/m1/s1.
What are the key properties of (3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
(3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 393.49 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 52503104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).