ethyl (3R)-2-(4-methylphenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydropyrazole-3-carboxylate

C22H25N3O3 — CID 101346328

IUPACethyl (3R)-2-(4-methylphenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(C(=O)N[C@@H](C)c2ccccc2)=NN1c1ccc(C)cc1
InChIInChI=1S/C22H25N3O3/c1-4-28-22(27)20-14-19(24-25(20)18-12-10-15(2)11-13-18)21(26)23-16(3)17-8-6-5-7-9-17/h5-13,16,20H,4,14H2,1-3H3,(H,23,26)/t16-,20+/m0/s1
InChIKeyWFKGZAMCZKVRBS-OXJNMPFZSA-N
MW379.46 g/mol
LogP3.37
Rot. Bonds6

About ethyl (3R)-2-(4-methylphenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydropyrazole-3-carboxylate

ethyl (3R)-2-(4-methylphenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydropyrazole-3-carboxylate (PubChem CID 101346328) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl (3R)-2-(4-methylphenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2-(4-methylphenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydropyrazole-3-carboxylate
PubChem CID101346328
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nameethyl (3R)-2-(4-methylphenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(C(=O)N[C@@H](C)c2ccccc2)=NN1c1ccc(C)cc1
InChIInChI=1S/C22H25N3O3/c1-4-28-22(27)20-14-19(24-25(20)18-12-10-15(2)11-13-18)21(26)23-16(3)17-8-6-5-7-9-17/h5-13,16,20H,4,14H2,1-3H3,(H,23,26)/t16-,20+/m0/s1
InChIKeyWFKGZAMCZKVRBS-OXJNMPFZSA-N
XLogP3.37
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-(4-methylphenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of ethyl (3R)-2-(4-methylphenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydropyrazole-3-carboxylate (CID 101346328) is ethyl (3R)-2-(4-methylphenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for ethyl (3R)-2-(4-methylphenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for ethyl (3R)-2-(4-methylphenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydropyrazole-3-carboxylate is CCOC(=O)[C@H]1CC(C(=O)N[C@@H](C)c2ccccc2)=NN1c1ccc(C)cc1.
What is the InChIKey of ethyl (3R)-2-(4-methylphenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is WFKGZAMCZKVRBS-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-4-28-22(27)20-14-19(24-25(20)18-12-10-15(2)11-13-18)21(26)23-16(3)17-8-6-5-7-9-17/h5-13,16,20H,4,14H2,1-3H3,(H,23,26)/t16-,20+/m0/s1.
What are the key properties of ethyl (3R)-2-(4-methylphenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydropyrazole-3-carboxylate?
ethyl (3R)-2-(4-methylphenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-(4-methylphenyl)-5-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 101346328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).