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

C25H29N3O4 — CID 19404509

IUPACpropan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2cccc(COc3ccc(C)cc3C)c2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C25H29N3O4/c1-6-28-14-21(23(27-28)25(30)32-16(2)3)26-24(29)20-9-7-8-19(13-20)15-31-22-11-10-17(4)12-18(22)5/h7-14,16H,6,15H2,1-5H3,(H,26,29)
InChIKeyFRYMRVYTIDQJJG-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.92
Rot. Bonds8

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

propan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19404509) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is propan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID19404509
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Namepropan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2cccc(COc3ccc(C)cc3C)c2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C25H29N3O4/c1-6-28-14-21(23(27-28)25(30)32-16(2)3)26-24(29)20-9-7-8-19(13-20)15-31-22-11-10-17(4)12-18(22)5/h7-14,16H,6,15H2,1-5H3,(H,26,29)
InChIKeyFRYMRVYTIDQJJG-UHFFFAOYSA-N
XLogP4.92
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404494
propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate
CID 19404512
1-ethyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398503
propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404491
4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402628
propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19404379
3-[(2,4-dimethylphenoxy)methyl]-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19411053
4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19339733
4-[[3-[(2,5-dimethylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410615
propan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404377
propan-2-yl 4-[[2-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19585960
4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19412600

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate (CID 19404509) is propan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)c2cccc(COc3ccc(C)cc3C)c2)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is FRYMRVYTIDQJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-6-28-14-21(23(27-28)25(30)32-16(2)3)26-24(29)20-9-7-8-19(13-20)15-31-22-11-10-17(4)12-18(22)5/h7-14,16H,6,15H2,1-5H3,(H,26,29).
What are the key properties of propan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate?
propan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 4.92, 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-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19404509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).