[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate

C27H27N3O3 — CID 95296020

IUPAC[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
SMILESC[C@@H](OC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C27H27N3O3/c1-20(26(31)29(2)19-21-12-6-3-7-13-21)33-27(32)24-18-25(22-14-8-4-9-15-22)30(28-24)23-16-10-5-11-17-23/h3-17,20,25H,18-19H2,1-2H3/t20-,25+/m1/s1
InChIKeyWGHKATBAGNUMBI-NLFFAJNJSA-N
MW441.53 g/mol
LogP4.58
Rot. Bonds7

About [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate

[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 95296020) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID95296020
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
SMILESC[C@@H](OC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C27H27N3O3/c1-20(26(31)29(2)19-21-12-6-3-7-13-21)33-27(32)24-18-25(22-14-8-4-9-15-22)30(28-24)23-16-10-5-11-17-23/h3-17,20,25H,18-19H2,1-2H3/t20-,25+/m1/s1
InChIKeyWGHKATBAGNUMBI-NLFFAJNJSA-N
XLogP4.58
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
CID 55560895
4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42898779
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170411
methyl 2-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580467
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 55404186
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838034
(3S)-3-phenyl-2-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-5-carboxylic acid
CID 95657133
(3R)-N-methoxy-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
CID 38013267
sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
CID 24844262
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55379698
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 40791547

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate (CID 95296020) is [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate is C[C@@H](OC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is WGHKATBAGNUMBI-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-20(26(31)29(2)19-21-12-6-3-7-13-21)33-27(32)24-18-25(22-14-8-4-9-15-22)30(28-24)23-16-10-5-11-17-23/h3-17,20,25H,18-19H2,1-2H3/t20-,25+/m1/s1.
What are the key properties of [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate?
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (3S)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 95296020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).