methyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate

C20H15ClF2N4O4 — CID 58810291

IUPACmethyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccccc1
InChIInChI=1S/C20H15ClF2N4O4/c1-31-20(30)17(10-5-3-2-4-6-10)25-19(29)15-9-16(27-26-15)24-18(28)11-7-13(22)14(23)8-12(11)21/h2-9,17H,1H3,(H,25,29)(H2,24,26,27,28)/t17-/m1/s1
InChIKeyMAHZCXWMVVTPEM-QGZVFWFLSA-N
MW448.81 g/mol
LogP3.24
Rot. Bonds6

About methyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate

methyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate (PubChem CID 58810291) has the molecular formula C20H15ClF2N4O4 and a molecular weight of 448.81 g/mol. Its IUPAC name is methyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate
PubChem CID58810291
Molecular FormulaC20H15ClF2N4O4
Molecular Weight448.81 g/mol
Exact Mass448.07
IUPAC Namemethyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccccc1
InChIInChI=1S/C20H15ClF2N4O4/c1-31-20(30)17(10-5-3-2-4-6-10)25-19(29)15-9-16(27-26-15)24-18(28)11-7-13(22)14(23)8-12(11)21/h2-9,17H,1H3,(H,25,29)(H2,24,26,27,28)/t17-/m1/s1
InChIKeyMAHZCXWMVVTPEM-QGZVFWFLSA-N
XLogP3.24
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.81
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate with MolForge

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Related Compounds

(S)-alpha-[[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]carbonyl]amino]benzeneacetic acid methyl ester
CID 11375297
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazole-3-carboxamide
CID 11213709
5-[(2-chlorobenzoyl)amino]-4-methyl-N-phenyl-1H-pyrazole-3-carboxamide
CID 11405561
5-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-3-carboxamide
CID 23630812
2-chloro-4-fluoro-N-[1-(3-phenyl-1H-pyrazol-5-yl)piperidin-3-yl]benzamide
CID 91887776
2-chloro-5-fluoro-N-[1-(3-phenyl-1H-pyrazol-5-yl)piperidin-3-yl]benzamide
CID 91887790
2-chloro-N-{1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-3-yl}benzamide
CID 91887835
2-chloro-4-fluoro-N-{1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-3-yl}benzamide
CID 91887887
2-chloro-N-{1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-3-yl}benzamide
CID 91888056
2-chloro-4-fluoro-N-{1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-3-yl}benzamide
CID 91888091
2-chloro-5-fluoro-N-{1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-3-yl}benzamide
CID 91888099
2-Chloro-5-fluoro-N-[1-(3-phenyl-1H-pyrazol-5-YL)pyrrolidin-3-YL]benzamide
CID 91914589

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate (CID 58810291) is methyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate is COC(=O)[C@H](NC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate?
The InChIKey is MAHZCXWMVVTPEM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H15ClF2N4O4/c1-31-20(30)17(10-5-3-2-4-6-10)25-19(29)15-9-16(27-26-15)24-18(28)11-7-13(22)14(23)8-12(11)21/h2-9,17H,1H3,(H,25,29)(H2,24,26,27,28)/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate?
methyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate has a molecular weight of 448.81 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 58810291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).