propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate

C23H23F2N3O4 — CID 19404494

IUPACpropan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2cccc(COc3ccc(F)cc3F)c2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C23H23F2N3O4/c1-4-28-12-19(21(27-28)23(30)32-14(2)3)26-22(29)16-7-5-6-15(10-16)13-31-20-9-8-17(24)11-18(20)25/h5-12,14H,4,13H2,1-3H3,(H,26,29)
InChIKeyAKLATCNTERGLDP-UHFFFAOYSA-N
MW443.45 g/mol
LogP4.58
Rot. Bonds8

About propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate

propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19404494) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID19404494
Molecular FormulaC23H23F2N3O4
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC Namepropan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2cccc(COc3ccc(F)cc3F)c2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C23H23F2N3O4/c1-4-28-12-19(21(27-28)23(30)32-14(2)3)26-22(29)16-7-5-6-15(10-16)13-31-20-9-8-17(24)11-18(20)25/h5-12,14H,4,13H2,1-3H3,(H,26,29)
InChIKeyAKLATCNTERGLDP-UHFFFAOYSA-N
XLogP4.58
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402628
propan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404509
propan-2-yl 4-[[2-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19585960
propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate
CID 19404512
propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404461
propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19404379
propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404491
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19407715
3-[(2,4-difluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284664
1-ethyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398503
4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19412600
propan-2-yl 1-ethyl-4-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19402731

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate (CID 19404494) is propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)c2cccc(COc3ccc(F)cc3F)c2)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is AKLATCNTERGLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O4/c1-4-28-12-19(21(27-28)23(30)32-14(2)3)26-22(29)16-7-5-6-15(10-16)13-31-20-9-8-17(24)11-18(20)25/h5-12,14H,4,13H2,1-3H3,(H,26,29).
What are the key properties of propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate?
propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 443.45 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19404494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).