methyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate

C15H16ClN3O3 — CID 40567651

IUPACmethyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1c(C)nn(C)c1Cl)c1ccccc1
InChIInChI=1S/C15H16ClN3O3/c1-9-11(13(16)19(2)18-9)14(20)17-12(15(21)22-3)10-7-5-4-6-8-10/h4-8,12H,1-3H3,(H,17,20)/t12-/m0/s1
InChIKeyHIWYATPHCFBDQB-LBPRGKRZSA-N
MW321.76 g/mol
LogP2.03
Rot. Bonds4

About methyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate

methyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate (PubChem CID 40567651) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is methyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate
PubChem CID40567651
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Namemethyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1c(C)nn(C)c1Cl)c1ccccc1
InChIInChI=1S/C15H16ClN3O3/c1-9-11(13(16)19(2)18-9)14(20)17-12(15(21)22-3)10-7-5-4-6-8-10/h4-8,12H,1-3H3,(H,17,20)/t12-/m0/s1
InChIKeyHIWYATPHCFBDQB-LBPRGKRZSA-N
XLogP2.03
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 40567652
5-chloro-N-[(1R)-2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 1482897
methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-phenylacetate
CID 62109634
5-chloro-N-methoxy-1,3-dimethylpyrazole-4-carboxamide
CID 47143740
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
5-chloro-N-[2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-phenylpropyl]-1,3-dimethylpyrazole-4-carboxamide
CID 47080414
ethyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-2-phenylacetate
CID 74228946
methyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate
CID 167878311
methyl 2-[[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate
CID 60609906
methyl 2-phenyl-2-(pyrazine-2-carbonylamino)acetate
CID 12580941
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl 2-(tert-butylcarbamoylamino)-2-phenylacetate
CID 62115093

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate (CID 40567651) is methyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)c1c(C)nn(C)c1Cl)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate?
The InChIKey is HIWYATPHCFBDQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-9-11(13(16)19(2)18-9)14(20)17-12(15(21)22-3)10-7-5-4-6-8-10/h4-8,12H,1-3H3,(H,17,20)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate?
methyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate has a molecular weight of 321.76 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate is sourced from PubChem (CID 40567651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).