N-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide

C30H24N4O4 — CID 46303079

IUPACN-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide
SMILESCCC(Oc1c(-c2ccc(C)cc2)oc2ccccc2c1=O)C(=O)Nc1c(C#N)cnn1-c1ccccc1
InChIInChI=1S/C30H24N4O4/c1-3-24(30(36)33-29-21(17-31)18-32-34(29)22-9-5-4-6-10-22)37-28-26(35)23-11-7-8-12-25(23)38-27(28)20-15-13-19(2)14-16-20/h4-16,18,24H,3H2,1-2H3,(H,33,36)
InChIKeyLNYOTFWLEBZLLF-UHFFFAOYSA-N
MW504.55 g/mol
LogP5.62
Rot. Bonds7

About N-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide

N-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide (PubChem CID 46303079) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide.

Molecular Properties

Compound NameN-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide
PubChem CID46303079
Molecular FormulaC30H24N4O4
Molecular Weight504.55 g/mol
Exact Mass504.18
IUPAC NameN-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide
SMILESCCC(Oc1c(-c2ccc(C)cc2)oc2ccccc2c1=O)C(=O)Nc1c(C#N)cnn1-c1ccccc1
InChIInChI=1S/C30H24N4O4/c1-3-24(30(36)33-29-21(17-31)18-32-34(29)22-9-5-4-6-10-22)37-28-26(35)23-11-7-8-12-25(23)38-27(28)20-15-13-19(2)14-16-20/h4-16,18,24H,3H2,1-2H3,(H,33,36)
InChIKeyLNYOTFWLEBZLLF-UHFFFAOYSA-N
XLogP5.62
TPSA110.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methoxy]benzoate
CID 162671385
N-(1-(1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-1H-pyrazol-5-yl)-4-oxo-4H-chromene-2-carboxamide
CID 135880991
N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-4-oxochromene-2-carboxamide
CID 2381382
4-oxo-N-{4-oxo-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}-4H-chromene-2-carboxamide
CID 16804139
N-(3-methyl-1-(4-oxo-1-(p-tolyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1H-pyrazol-5-yl)-4-oxo-4H-chromene-2-carboxamide
CID 135885871
5-(benzoylamino)-N-(2-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1204123
ethyl 5-{[(2-methylphenoxy)acetyl]amino}-1-phenyl-1H-pyrazole-4-carboxylate
CID 1225340
Ethyl 1-methyl-5-(4-(2-(o-tolyloxy)acetamido)benzamido)-1h-pyrazole-4-carboxylate
CID 171383757
2-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-N-phenylbenzamide
CID 36460216
N-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-4-oxochromene-2-carboxamide
CID 44008084
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-(1-methylpyrazol-3-yl)benzamide
CID 51237893
2-[2-[[2-(4-Fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzamide
CID 51285952

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide?
The IUPAC name of N-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide (CID 46303079) is N-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide.
What is the SMILES notation for N-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide?
The canonical SMILES for N-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide is CCC(Oc1c(-c2ccc(C)cc2)oc2ccccc2c1=O)C(=O)Nc1c(C#N)cnn1-c1ccccc1.
What is the InChIKey of N-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide?
The InChIKey is LNYOTFWLEBZLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4/c1-3-24(30(36)33-29-21(17-31)18-32-34(29)22-9-5-4-6-10-22)37-28-26(35)23-11-7-8-12-25(23)38-27(28)20-15-13-19(2)14-16-20/h4-16,18,24H,3H2,1-2H3,(H,33,36).
What are the key properties of N-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide?
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide has a molecular weight of 504.55 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide is sourced from PubChem (CID 46303079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).