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

C20H15ClF2N4O4 — CID 58810197

IUPACmethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)C(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C20H15ClF2N4O4/c1-27(11-5-3-10(4-6-11)20(30)31-2)19(29)16-9-17(26-25-16)24-18(28)12-7-14(22)15(23)8-13(12)21/h3-9H,1-2H3,(H2,24,25,26,28)
InChIKeyRORMXTVANHLPIO-UHFFFAOYSA-N
MW448.81 g/mol
LogP3.66
Rot. Bonds5

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

methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate (PubChem CID 58810197) has the molecular formula C20H15ClF2N4O4 and a molecular weight of 448.81 g/mol. Its IUPAC name is methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
PubChem CID58810197
Molecular FormulaC20H15ClF2N4O4
Molecular Weight448.81 g/mol
Exact Mass448.07
IUPAC Namemethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)C(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C20H15ClF2N4O4/c1-27(11-5-3-10(4-6-11)20(30)31-2)19(29)16-9-17(26-25-16)24-18(28)12-7-14(22)15(23)8-13(12)21/h3-9H,1-2H3,(H2,24,25,26,28)
InChIKeyRORMXTVANHLPIO-UHFFFAOYSA-N
XLogP3.66
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.81
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate
CID 155753636
3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 15947254
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 15947770
ethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate
CID 15947881
methyl 2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]acetate
CID 15948250
methyl 3-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]propanoate
CID 15948251
2-[2-acetyloxyethyl-[2-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]ethyl]amino]ethyl acetate
CID 15948253
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 15948471
ethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate
CID 15948586
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide
CID 24951763
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide
CID 24952487
Ethyl 5-(2-chloro-4,5-difluoro-benzoylamino)-1H-pyrazole-3-carboxylate
CID 57571532

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate?
The IUPAC name of methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate (CID 58810197) is methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate.
What is the SMILES notation for methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate?
The canonical SMILES for methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate is COC(=O)c1ccc(N(C)C(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1.
What is the InChIKey of methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate?
The InChIKey is RORMXTVANHLPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O4/c1-27(11-5-3-10(4-6-11)20(30)31-2)19(29)16-9-17(26-25-16)24-18(28)12-7-14(22)15(23)8-13(12)21/h3-9H,1-2H3,(H2,24,25,26,28).
What are the key properties of methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate?
methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate has a molecular weight of 448.81 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate is sourced from PubChem (CID 58810197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).