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

C23H20ClF2N5O5 — CID 15948251

IUPACmethyl 3-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C23H20ClF2N5O5/c1-36-20(32)6-7-27-21(33)13-4-2-12(3-5-13)11-28-23(35)18-10-19(31-30-18)29-22(34)14-8-16(25)17(26)9-15(14)24/h2-5,8-10H,6-7,11H2,1H3,(H,27,33)(H,28,35)(H2,29,30,31,34)
InChIKeySTCOCQXGOJTZSL-UHFFFAOYSA-N
MW519.89 g/mol
LogP2.82
Rot. Bonds9

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

methyl 3-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]propanoate (PubChem CID 15948251) has the molecular formula C23H20ClF2N5O5 and a molecular weight of 519.89 g/mol. Its IUPAC name is methyl 3-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]propanoate
PubChem CID15948251
Molecular FormulaC23H20ClF2N5O5
Molecular Weight519.89 g/mol
Exact Mass519.11
IUPAC Namemethyl 3-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C23H20ClF2N5O5/c1-36-20(32)6-7-27-21(33)13-4-2-12(3-5-13)11-28-23(35)18-10-19(31-30-18)29-22(34)14-8-16(25)17(26)9-15(14)24/h2-5,8-10H,6-7,11H2,1H3,(H,27,33)(H,28,35)(H2,29,30,31,34)
InChIKeySTCOCQXGOJTZSL-UHFFFAOYSA-N
XLogP2.82
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.89
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]propanoate (CID 15948251) is methyl 3-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1.
What is the InChIKey of methyl 3-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]propanoate?
The InChIKey is STCOCQXGOJTZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O5/c1-36-20(32)6-7-27-21(33)13-4-2-12(3-5-13)11-28-23(35)18-10-19(31-30-18)29-22(34)14-8-16(25)17(26)9-15(14)24/h2-5,8-10H,6-7,11H2,1H3,(H,27,33)(H,28,35)(H2,29,30,31,34).
What are the key properties of methyl 3-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]propanoate?
methyl 3-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]propanoate has a molecular weight of 519.89 g/mol, XLogP of 2.82, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoyl]amino]propanoate is sourced from PubChem (CID 15948251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).