methyl (2S)-3-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H22ClN3O5 — CID 11292385

IUPACmethyl (2S)-3-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c(-c2ccc(Cl)cc2)[nH][nH]c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H22ClN3O5/c1-18(2,3)27-17(25)20-13(16(24)26-4)9-12-14(21-22-15(12)23)10-5-7-11(19)8-6-10/h5-8,13H,9H2,1-4H3,(H,20,25)(H2,21,22,23)/t13-/m0/s1
InChIKeyUDSQUYYWMPRKKB-ZDUSSCGKSA-N
MW395.84 g/mol
LogP2.63
Rot. Bonds5

About methyl (2S)-3-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11292385) has the molecular formula C18H22ClN3O5 and a molecular weight of 395.84 g/mol. Its IUPAC name is methyl (2S)-3-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11292385
Molecular FormulaC18H22ClN3O5
Molecular Weight395.84 g/mol
Exact Mass395.12
IUPAC Namemethyl (2S)-3-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c(-c2ccc(Cl)cc2)[nH][nH]c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H22ClN3O5/c1-18(2,3)27-17(25)20-13(16(24)26-4)9-12-14(21-22-15(12)23)10-5-7-11(19)8-6-10/h5-8,13H,9H2,1-4H3,(H,20,25)(H2,21,22,23)/t13-/m0/s1
InChIKeyUDSQUYYWMPRKKB-ZDUSSCGKSA-N
XLogP2.63
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-naphthalen-2-yl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
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methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxo-1,2-dihydropyrazol-4-yl)propanoate
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methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
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4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 58631279
4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 22147665
methyl (2S)-3-(3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11292385) is methyl (2S)-3-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1c(-c2ccc(Cl)cc2)[nH][nH]c1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UDSQUYYWMPRKKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22ClN3O5/c1-18(2,3)27-17(25)20-13(16(24)26-4)9-12-14(21-22-15(12)23)10-5-7-11(19)8-6-10/h5-8,13H,9H2,1-4H3,(H,20,25)(H2,21,22,23)/t13-/m0/s1.
What are the key properties of methyl (2S)-3-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 395.84 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11292385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).