3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C57H56N8O6 — CID 158558966

IUPAC3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESC.C=C1c2n[nH]c(CCCC)c2C(c2ccccc2OC)N1c1ccc(-c2ccon2)cc1.COc1ccccc1C1c2c(n[nH]c2CCOCc2ccccc2)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C30H26N4O4.C26H26N4O2.CH4/c1-36-26-10-6-5-9-23(26)29-27-25(15-17-37-19-20-7-3-2-4-8-20)31-32-28(27)30(35)34(29)22-13-11-21(12-14-22)24-16-18-38-33-24;1-4-5-9-22-24-25(28-27-22)17(2)30(26(24)20-8-6-7-10-23(20)31-3)19-13-11-18(12-14-19)21-15-16-32-29-21;/h2-14,16,18,29H,15,17,19H2,1H3,(H,31,32);6-8,10-16,26H,2,4-5,9H2,1,3H3,(H,27,28);1H4
InChIKeyHQQKBAKBTPGQGL-UHFFFAOYSA-N
MW949.13 g/mol
LogP12.21
Rot. Bonds16

About 3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 158558966) has the molecular formula C57H56N8O6 and a molecular weight of 949.13 g/mol. Its IUPAC name is 3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID158558966
Molecular FormulaC57H56N8O6
Molecular Weight949.13 g/mol
Exact Mass948.43
IUPAC Name3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESC.C=C1c2n[nH]c(CCCC)c2C(c2ccccc2OC)N1c1ccc(-c2ccon2)cc1.COc1ccccc1C1c2c(n[nH]c2CCOCc2ccccc2)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C30H26N4O4.C26H26N4O2.CH4/c1-36-26-10-6-5-9-23(26)29-27-25(15-17-37-19-20-7-3-2-4-8-20)31-32-28(27)30(35)34(29)22-13-11-21(12-14-22)24-16-18-38-33-24;1-4-5-9-22-24-25(28-27-22)17(2)30(26(24)20-8-6-7-10-23(20)31-3)19-13-11-18(12-14-19)21-15-16-32-29-21;/h2-14,16,18,29H,15,17,19H2,1H3,(H,31,32);6-8,10-16,26H,2,4-5,9H2,1,3H3,(H,27,28);1H4
InChIKeyHQQKBAKBTPGQGL-UHFFFAOYSA-N
XLogP12.21
TPSA160.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.13
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 158558966) is 3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is C.C=C1c2n[nH]c(CCCC)c2C(c2ccccc2OC)N1c1ccc(-c2ccon2)cc1.COc1ccccc1C1c2c(n[nH]c2CCOCc2ccccc2)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is HQQKBAKBTPGQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4.C26H26N4O2.CH4/c1-36-26-10-6-5-9-23(26)29-27-25(15-17-37-19-20-7-3-2-4-8-20)31-32-28(27)30(35)34(29)22-13-11-21(12-14-22)24-16-18-38-33-24;1-4-5-9-22-24-25(28-27-22)17(2)30(26(24)20-8-6-7-10-23(20)31-3)19-13-11-18(12-14-19)21-15-16-32-29-21;/h2-14,16,18,29H,15,17,19H2,1H3,(H,31,32);6-8,10-16,26H,2,4-5,9H2,1,3H3,(H,27,28);1H4.
What are the key properties of 3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 949.13 g/mol, XLogP of 12.21, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-butyl-4-(2-methoxyphenyl)-6-methylidene-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1,2-oxazole;methane;4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-3-(2-phenylmethoxyethyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 158558966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).