propyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate

C21H22ClN3O4 — CID 3367349

IUPACpropyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)cc1
InChIInChI=1S/C21H22ClN3O4/c1-4-11-28-21(27)15-5-7-16(8-6-15)23-20(26)18-10-9-17(29-18)12-25-14(3)19(22)13(2)24-25/h5-10H,4,11-12H2,1-3H3,(H,23,26)
InChIKeyLSVXXSPGUOJPCJ-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.61
Rot. Bonds7

About propyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate

propyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate (PubChem CID 3367349) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is propyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate
PubChem CID3367349
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Namepropyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)cc1
InChIInChI=1S/C21H22ClN3O4/c1-4-11-28-21(27)15-5-7-16(8-6-15)23-20(26)18-10-9-17(29-18)12-25-14(3)19(22)13(2)24-25/h5-10H,4,11-12H2,1-3H3,(H,23,26)
InChIKeyLSVXXSPGUOJPCJ-UHFFFAOYSA-N
XLogP4.61
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-phenylfuran-2-carboxamide
CID 19448398
propyl 5-carbamoyl-2-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19448375
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19448558
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide
CID 19617378
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide
CID 19448582
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19448496
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,5-dimethylphenyl)furan-2-carboxamide
CID 1019574
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]furan-2-carboxamide
CID 4169758
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-methylbenzimidazol-2-yl)furan-2-carboxamide
CID 19448372
propyl 4-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]benzoate
CID 23938061
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19448414
propyl 4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoate
CID 29211303

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate?
The IUPAC name of propyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate (CID 3367349) is propyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate?
The canonical SMILES for propyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)cc1.
What is the InChIKey of propyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate?
The InChIKey is LSVXXSPGUOJPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-4-11-28-21(27)15-5-7-16(8-6-15)23-20(26)18-10-9-17(29-18)12-25-14(3)19(22)13(2)24-25/h5-10H,4,11-12H2,1-3H3,(H,23,26).
What are the key properties of propyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate?
propyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate has a molecular weight of 415.88 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate is sourced from PubChem (CID 3367349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).