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

C22H18ClF2N5O5 — CID 15948250

IUPACmethyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C22H18ClF2N5O5/c1-35-19(31)10-27-20(32)12-4-2-11(3-5-12)9-26-22(34)17-8-18(30-29-17)28-21(33)13-6-15(24)16(25)7-14(13)23/h2-8H,9-10H2,1H3,(H,26,34)(H,27,32)(H2,28,29,30,33)
InChIKeyUMVQGISMTILPJU-UHFFFAOYSA-N
MW505.87 g/mol
LogP2.43
Rot. Bonds8

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

methyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate (PubChem CID 15948250) has the molecular formula C22H18ClF2N5O5 and a molecular weight of 505.87 g/mol. Its IUPAC name is methyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate
PubChem CID15948250
Molecular FormulaC22H18ClF2N5O5
Molecular Weight505.87 g/mol
Exact Mass505.10
IUPAC Namemethyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C22H18ClF2N5O5/c1-35-19(31)10-27-20(32)12-4-2-11(3-5-12)9-26-22(34)17-8-18(30-29-17)28-21(33)13-6-15(24)16(25)7-14(13)23/h2-8H,9-10H2,1H3,(H,26,34)(H,27,32)(H2,28,29,30,33)
InChIKeyUMVQGISMTILPJU-UHFFFAOYSA-N
XLogP2.43
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.87
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-[(dimethylamino)carbonyl]propyl]-1H-pyrazole-3-carboxamide
CID 11259614
4-chloro-5-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-3-carboxamide
CID 11326315
(S)-alpha-[[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]carbonyl]amino]benzeneacetic acid methyl ester
CID 11375297
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-phenylethyl]-1H-pyrazole-3-carboxamide
CID 23630510
5-(2-chlorobenzamido)-4-methyl-N-(2-(1-(1-methylpiperidin-4-yl)piperidin-4-yl)ethyl)-1H-pyrazole-3-carboxamide
CID 44579694
2-chloro-N-(4-(5-methyl-1H-pyrazol-3-ylamino)-3,4-dioxobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 52942699
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
2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44815276
2-chloro-N-[4-[[(5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 59186813
1-(2-chloro-4-fluorobenzoyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperazine
CID 75527353
1-(2-Chlorobenzoyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-YL]-1,4-diazepane
CID 91904688

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate (CID 15948250) is methyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1.
What is the InChIKey of methyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate?
The InChIKey is UMVQGISMTILPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O5/c1-35-19(31)10-27-20(32)12-4-2-11(3-5-12)9-26-22(34)17-8-18(30-29-17)28-21(33)13-6-15(24)16(25)7-14(13)23/h2-8H,9-10H2,1H3,(H,26,34)(H,27,32)(H2,28,29,30,33).
What are the key properties of methyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate?
methyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate has a molecular weight of 505.87 g/mol, XLogP of 2.43, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate is sourced from PubChem (CID 15948250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).