N-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide

C30H26N4O5 — CID 86605795

IUPACN-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide
SMILESCOc1cc(CC(=O)Nc2nn(-c3ccccc3)cc2C=O)ccc1OCc1nc(-c2ccccc2)oc1C
InChIInChI=1S/C30H26N4O5/c1-20-25(31-30(39-20)22-9-5-3-6-10-22)19-38-26-14-13-21(15-27(26)37-2)16-28(36)32-29-23(18-35)17-34(33-29)24-11-7-4-8-12-24/h3-15,17-18H,16,19H2,1-2H3,(H,32,33,36)
InChIKeyOCSIBNGORBTAIB-UHFFFAOYSA-N
MW522.56 g/mol
LogP5.42
Rot. Bonds10

About N-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide

N-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide (PubChem CID 86605795) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is N-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide
PubChem CID86605795
Molecular FormulaC30H26N4O5
Molecular Weight522.56 g/mol
Exact Mass522.19
IUPAC NameN-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide
SMILESCOc1cc(CC(=O)Nc2nn(-c3ccccc3)cc2C=O)ccc1OCc1nc(-c2ccccc2)oc1C
InChIInChI=1S/C30H26N4O5/c1-20-25(31-30(39-20)22-9-5-3-6-10-22)19-38-26-14-13-21(15-27(26)37-2)16-28(36)32-29-23(18-35)17-34(33-29)24-11-7-4-8-12-24/h3-15,17-18H,16,19H2,1-2H3,(H,32,33,36)
InChIKeyOCSIBNGORBTAIB-UHFFFAOYSA-N
XLogP5.42
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid
CID 69431218
ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate
CID 86605920
ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate
CID 86605927
N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide
CID 91142083
2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid
CID 69217332
1-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethanone
CID 51333609
3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-methylpyrazole-4-carboxamide
CID 69217464
N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide
CID 90779054
[(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid
CID 23076386
3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate
CID 69217759
4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole
CID 86605854
[(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid
CID 69216483

Frequently Asked Questions

What is the IUPAC name of N-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide?
The IUPAC name of N-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide (CID 86605795) is N-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide.
What is the SMILES notation for N-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide?
The canonical SMILES for N-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide is COc1cc(CC(=O)Nc2nn(-c3ccccc3)cc2C=O)ccc1OCc1nc(-c2ccccc2)oc1C.
What is the InChIKey of N-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide?
The InChIKey is OCSIBNGORBTAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5/c1-20-25(31-30(39-20)22-9-5-3-6-10-22)19-38-26-14-13-21(15-27(26)37-2)16-28(36)32-29-23(18-35)17-34(33-29)24-11-7-4-8-12-24/h3-15,17-18H,16,19H2,1-2H3,(H,32,33,36).
What are the key properties of N-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide?
N-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide has a molecular weight of 522.56 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide is sourced from PubChem (CID 86605795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).