propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate

C25H28ClN3O4 — CID 19404491

IUPACpropan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccc(COc3cc(C)c(Cl)c(C)c3)cc2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C25H28ClN3O4/c1-6-29-13-21(23(28-29)25(31)33-15(2)3)27-24(30)19-9-7-18(8-10-19)14-32-20-11-16(4)22(26)17(5)12-20/h7-13,15H,6,14H2,1-5H3,(H,27,30)
InChIKeyUFGCQMOKMWNWRL-UHFFFAOYSA-N
MW469.97 g/mol
LogP5.57
Rot. Bonds8

About propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate

propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19404491) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID19404491
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Namepropan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccc(COc3cc(C)c(Cl)c(C)c3)cc2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C25H28ClN3O4/c1-6-29-13-21(23(28-29)25(31)33-15(2)3)27-24(30)19-9-7-18(8-10-19)14-32-20-11-16(4)22(26)17(5)12-20/h7-13,15H,6,14H2,1-5H3,(H,27,30)
InChIKeyUFGCQMOKMWNWRL-UHFFFAOYSA-N
XLogP5.57
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19398499
propan-2-yl 4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404548
propan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404377
propan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404509
propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404351
propan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404421
propan-2-yl 1-ethyl-4-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19402731
propan-2-yl 4-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404402
4-[[4-[(2,4-dichlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402566
propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404494
4-[[4-[(2,6-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
CID 19404746
propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19404379

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate (CID 19404491) is propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)c2ccc(COc3cc(C)c(Cl)c(C)c3)cc2)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is UFGCQMOKMWNWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-6-29-13-21(23(28-29)25(31)33-15(2)3)27-24(30)19-9-7-18(8-10-19)14-32-20-11-16(4)22(26)17(5)12-20/h7-13,15H,6,14H2,1-5H3,(H,27,30).
What are the key properties of propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate?
propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 469.97 g/mol, XLogP of 5.57, 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-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19404491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).