3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C31H26N4O3 — CID 43859306

IUPAC3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(OCc4ccccc4)cc2)N(Cc2ccncc2)C3=O)cc1
InChIInChI=1S/C31H26N4O3/c1-37-25-11-7-23(8-12-25)28-27-29(34-33-28)31(36)35(19-21-15-17-32-18-16-21)30(27)24-9-13-26(14-10-24)38-20-22-5-3-2-4-6-22/h2-18,30H,19-20H2,1H3,(H,33,34)
InChIKeyMDXMNDCALOODPE-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.80
Rot. Bonds8

About 3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43859306) has the molecular formula C31H26N4O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43859306
Molecular FormulaC31H26N4O3
Molecular Weight502.57 g/mol
Exact Mass502.20
IUPAC Name3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(OCc4ccccc4)cc2)N(Cc2ccncc2)C3=O)cc1
InChIInChI=1S/C31H26N4O3/c1-37-25-11-7-23(8-12-25)28-27-29(34-33-28)31(36)35(19-21-15-17-32-18-16-21)30(27)24-9-13-26(14-10-24)38-20-22-5-3-2-4-6-22/h2-18,30H,19-20H2,1H3,(H,33,34)
InChIKeyMDXMNDCALOODPE-UHFFFAOYSA-N
XLogP5.80
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43859306) is 3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(c2ccc(OCc4ccccc4)cc2)N(Cc2ccncc2)C3=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is MDXMNDCALOODPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O3/c1-37-25-11-7-23(8-12-25)28-27-29(34-33-28)31(36)35(19-21-15-17-32-18-16-21)30(27)24-9-13-26(14-10-24)38-20-22-5-3-2-4-6-22/h2-18,30H,19-20H2,1H3,(H,33,34).
What are the key properties of 3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 502.57 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43859306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).