methyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate

C20H16BrClN4O4 — CID 11375297

IUPACmethyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1
InChIInChI=1S/C20H16BrClN4O4/c1-30-20(29)15(11-7-3-2-4-8-11)23-19(28)16-14(21)17(26-25-16)24-18(27)12-9-5-6-10-13(12)22/h2-10,15H,1H3,(H,23,28)(H2,24,25,26,27)/t15-/m0/s1
InChIKeyFZDFIZKLZMVKGP-HNNXBMFYSA-N
MW491.73 g/mol
LogP3.72
Rot. Bonds6

About methyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate

methyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate (PubChem CID 11375297) has the molecular formula C20H16BrClN4O4 and a molecular weight of 491.73 g/mol. Its IUPAC name is methyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate
PubChem CID11375297
Molecular FormulaC20H16BrClN4O4
Molecular Weight491.73 g/mol
Exact Mass490.00
IUPAC Namemethyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1
InChIInChI=1S/C20H16BrClN4O4/c1-30-20(29)15(11-7-3-2-4-8-11)23-19(28)16-14(21)17(26-25-16)24-18(27)12-9-5-6-10-13(12)22/h2-10,15H,1H3,(H,23,28)(H2,24,25,26,27)/t15-/m0/s1
InChIKeyFZDFIZKLZMVKGP-HNNXBMFYSA-N
XLogP3.72
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.73
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate with MolForge

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Related Compounds

4-bromo-5-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-3-carboxamide
CID 11214480
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-(1-methyl-4-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide
CID 9804704
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-[(dimethylamino)carbonyl]propyl]-1H-pyrazole-3-carboxamide
CID 11259614
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-methyl-2-oxo-2-(1-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide
CID 11317669
4-bromo-5-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-3-carboxamide
CID 11452874
rac-4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-1H-pyrazole-3-carboxamide
CID 11478717
(R)-4-bromo-5-(2-chlorobenzamido)-N-(2-oxoazepan-3-yl)-1H-pyrazole-3-carboxamide
CID 23630509
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-3-carboxamide
CID 23630510
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide
CID 23630715
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 23630809
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazole-3-carboxamide
CID 11213709
methyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate
CID 15948250

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate (CID 11375297) is methyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate?
The InChIKey is FZDFIZKLZMVKGP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H16BrClN4O4/c1-30-20(29)15(11-7-3-2-4-8-11)23-19(28)16-14(21)17(26-25-16)24-18(27)12-9-5-6-10-13(12)22/h2-10,15H,1H3,(H,23,28)(H2,24,25,26,27)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate?
methyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate has a molecular weight of 491.73 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 11375297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).