methyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate

C23H23N3O3S — CID 9272475

IUPACmethyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)CCS1
InChIInChI=1S/C23H23N3O3S/c1-29-23(28)20-16-25(12-13-30-20)22(27)19-15-26(14-17-8-4-2-5-9-17)24-21(19)18-10-6-3-7-11-18/h2-11,15,20H,12-14,16H2,1H3/t20-/m1/s1
InChIKeyKFGXYWAGMSHFPC-HXUWFJFHSA-N
MW421.52 g/mol
LogP3.33
Rot. Bonds5

About methyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate

methyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate (PubChem CID 9272475) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is methyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate
PubChem CID9272475
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Namemethyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)CCS1
InChIInChI=1S/C23H23N3O3S/c1-29-23(28)20-16-25(12-13-30-20)22(27)19-15-26(14-17-8-4-2-5-9-17)24-21(19)18-10-6-3-7-11-18/h2-11,15,20H,12-14,16H2,1H3/t20-/m1/s1
InChIKeyKFGXYWAGMSHFPC-HXUWFJFHSA-N
XLogP3.33
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-benzyl-3-phenylpyrazol-4-yl)-(2-methylmorpholin-4-yl)methanone
CID 24575611
(1-benzyl-3-phenylpyrazol-4-yl)-(3-methylpiperazin-1-yl)methanone
CID 119576322
ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 42916406
(1-benzyl-3-phenylpyrazol-4-yl)-[(2R)-2-phenylmorpholin-4-yl]methanone
CID 31415184
(3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119377328
[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55849958
2-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperazin-1-yl]propanamide
CID 86953684
1-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 134061676
[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400241
4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]morpholine-2-carboxamide
CID 60607152
[(3R)-3-aminopyrrolidin-1-yl]-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]methanone
CID 119410389
(4-aminopiperidin-1-yl)-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119374601

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate (CID 9272475) is methyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)CCS1.
What is the InChIKey of methyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate?
The InChIKey is KFGXYWAGMSHFPC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-29-23(28)20-16-25(12-13-30-20)22(27)19-15-26(14-17-8-4-2-5-9-17)24-21(19)18-10-6-3-7-11-18/h2-11,15,20H,12-14,16H2,1H3/t20-/m1/s1.
What are the key properties of methyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate?
methyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate is sourced from PubChem (CID 9272475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).