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

C25H23ClF2N4O6 — CID 58810398

IUPAC2,2-dimethylpropanoyloxymethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
SMILESCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(=O)OCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C25H23ClF2N4O6/c1-25(2,3)24(36)38-12-37-23(35)13-5-7-14(8-6-13)32(4)22(34)19-11-20(31-30-19)29-21(33)15-9-17(27)18(28)10-16(15)26/h5-11H,12H2,1-4H3,(H2,29,30,31,33)
InChIKeyIYVOISMGBYARFA-UHFFFAOYSA-N
MW548.93 g/mol
LogP4.57
Rot. Bonds7

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

2,2-dimethylpropanoyloxymethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate (PubChem CID 58810398) has the molecular formula C25H23ClF2N4O6 and a molecular weight of 548.93 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
PubChem CID58810398
Molecular FormulaC25H23ClF2N4O6
Molecular Weight548.93 g/mol
Exact Mass548.13
IUPAC Name2,2-dimethylpropanoyloxymethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
SMILESCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(=O)OCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C25H23ClF2N4O6/c1-25(2,3)24(36)38-12-37-23(35)13-5-7-14(8-6-13)32(4)22(34)19-11-20(31-30-19)29-21(33)15-9-17(27)18(28)10-16(15)26/h5-11H,12H2,1-4H3,(H2,29,30,31,33)
InChIKeyIYVOISMGBYARFA-UHFFFAOYSA-N
XLogP4.57
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.93
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate
CID 15947881
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
methyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate
CID 58810196
methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
CID 58810197
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 58810199
2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid
CID 58810214
4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid
CID 58810218
4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
CID 58810245
5-(2-chloro-4,5-difluoro-benzoylamino)-1H-pyrazole-3-carboxylic acid (4-carboxyphenyl)-methyl-amide
CID 58810246
tert-butyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]cyclohexane-1-carboxylate
CID 58810253
ethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate
CID 58810261

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate (CID 58810398) is 2,2-dimethylpropanoyloxymethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate is CN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(=O)OCOC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate?
The InChIKey is IYVOISMGBYARFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O6/c1-25(2,3)24(36)38-12-37-23(35)13-5-7-14(8-6-13)32(4)22(34)19-11-20(31-30-19)29-21(33)15-9-17(27)18(28)10-16(15)26/h5-11H,12H2,1-4H3,(H2,29,30,31,33).
What are the key properties of 2,2-dimethylpropanoyloxymethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate?
2,2-dimethylpropanoyloxymethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate has a molecular weight of 548.93 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate is sourced from PubChem (CID 58810398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).