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

C21H17ClF2N4O4 — CID 15948586

IUPACethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C21H17ClF2N4O4/c1-2-32-21(31)12-5-3-11(4-6-12)10-25-20(30)17-9-18(28-27-17)26-19(29)13-7-15(23)16(24)8-14(13)22/h3-9H,2,10H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyHOXMFMODKSFEPA-UHFFFAOYSA-N
MW462.84 g/mol
LogP3.70
Rot. Bonds7

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

ethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate (PubChem CID 15948586) has the molecular formula C21H17ClF2N4O4 and a molecular weight of 462.84 g/mol. Its IUPAC name is ethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate
PubChem CID15948586
Molecular FormulaC21H17ClF2N4O4
Molecular Weight462.84 g/mol
Exact Mass462.09
IUPAC Nameethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C21H17ClF2N4O4/c1-2-32-21(31)12-5-3-11(4-6-12)10-25-20(30)17-9-18(28-27-17)26-19(29)13-7-15(23)16(24)8-14(13)22/h3-9H,2,10H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyHOXMFMODKSFEPA-UHFFFAOYSA-N
XLogP3.70
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.84
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate (CID 15948586) is ethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1.
What is the InChIKey of ethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate?
The InChIKey is HOXMFMODKSFEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O4/c1-2-32-21(31)12-5-3-11(4-6-12)10-25-20(30)17-9-18(28-27-17)26-19(29)13-7-15(23)16(24)8-14(13)22/h3-9H,2,10H2,1H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of ethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate?
ethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate has a molecular weight of 462.84 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 15948586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).