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

C20H15ClF2N4O4 — CID 58810412

IUPACmethyl 3-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)c1
InChIInChI=1S/C20H15ClF2N4O4/c1-31-20(30)11-4-2-3-10(5-11)9-24-19(29)16-8-17(27-26-16)25-18(28)12-6-14(22)15(23)7-13(12)21/h2-8H,9H2,1H3,(H,24,29)(H2,25,26,27,28)
InChIKeyIIBWBCJDNGTKNK-UHFFFAOYSA-N
MW448.81 g/mol
LogP3.31
Rot. Bonds6

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

methyl 3-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate (PubChem CID 58810412) has the molecular formula C20H15ClF2N4O4 and a molecular weight of 448.81 g/mol. Its IUPAC name is methyl 3-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate
PubChem CID58810412
Molecular FormulaC20H15ClF2N4O4
Molecular Weight448.81 g/mol
Exact Mass448.07
IUPAC Namemethyl 3-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)c1
InChIInChI=1S/C20H15ClF2N4O4/c1-31-20(30)11-4-2-3-10(5-11)9-24-19(29)16-8-17(27-26-16)25-18(28)12-6-14(22)15(23)7-13(12)21/h2-8H,9H2,1H3,(H,24,29)(H2,25,26,27,28)
InChIKeyIIBWBCJDNGTKNK-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 15947768
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 15947769
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
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,3-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 15947885
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 15947886
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3,4-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 15947994
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 15947999
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 15948000
N-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 15948116
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 15948119

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate (CID 58810412) is methyl 3-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate is COC(=O)c1cccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)c1.
What is the InChIKey of methyl 3-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate?
The InChIKey is IIBWBCJDNGTKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O4/c1-31-20(30)11-4-2-3-10(5-11)9-24-19(29)16-8-17(27-26-16)25-18(28)12-6-14(22)15(23)7-13(12)21/h2-8H,9H2,1H3,(H,24,29)(H2,25,26,27,28).
What are the key properties of methyl 3-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate?
methyl 3-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate has a molecular weight of 448.81 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 58810412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).