4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C21H22N6O3 — CID 57391187

IUPAC4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1ccc(Nc2nnc(CNc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1
InChIInChI=1S/C21H22N6O3/c1-14-19(20(28)27(26(14)2)16-7-5-4-6-8-16)22-13-18-24-25-21(30-18)23-15-9-11-17(29-3)12-10-15/h4-12,22H,13H2,1-3H3,(H,23,25)
InChIKeyLBVZPVRTNINKKE-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.23
Rot. Bonds7

About 4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 57391187) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID57391187
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1ccc(Nc2nnc(CNc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1
InChIInChI=1S/C21H22N6O3/c1-14-19(20(28)27(26(14)2)16-7-5-4-6-8-16)22-13-18-24-25-21(30-18)23-15-9-11-17(29-3)12-10-15/h4-12,22H,13H2,1-3H3,(H,23,25)
InChIKeyLBVZPVRTNINKKE-UHFFFAOYSA-N
XLogP3.23
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

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Related Compounds

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CID 1497145
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CID 34236833
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methoxyphenoxy)butanamide
CID 124561342
4-[[6-(2,5-dimethoxyanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1109901
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-methoxy-2-methylquinoline-3-carboxamide
CID 27649177
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 2464684
1-(3,5-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 19687077
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite
CID 72714235
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17268891
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide
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1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine
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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 57391187) is 4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one is COc1ccc(Nc2nnc(CNc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1.
What is the InChIKey of 4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is LBVZPVRTNINKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-14-19(20(28)27(26(14)2)16-7-5-4-6-8-16)22-13-18-24-25-21(30-18)23-15-9-11-17(29-3)12-10-15/h4-12,22H,13H2,1-3H3,(H,23,25).
What are the key properties of 4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 406.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 57391187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).