4-(3,5-dimethylpyrazol-1-yl)-7-(4-methoxyphenyl)-5,6-diphenyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidine

C30H27N5O — CID 71722031

IUPAC4-(3,5-dimethylpyrazol-1-yl)-7-(4-methoxyphenyl)-5,6-diphenyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(N2C(c3ccccc3)=C(c3ccccc3)C3C(n4nc(C)cc4C)=NC=NC32)cc1
InChIInChI=1S/C30H27N5O/c1-20-18-21(2)35(33-20)30-27-26(22-10-6-4-7-11-22)28(23-12-8-5-9-13-23)34(29(27)31-19-32-30)24-14-16-25(36-3)17-15-24/h4-19,27,29H,1-3H3
InChIKeyFPWFGFJGEYWJOF-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.83
Rot. Bonds4

About 4-(3,5-dimethylpyrazol-1-yl)-7-(4-methoxyphenyl)-5,6-diphenyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidine

4-(3,5-dimethylpyrazol-1-yl)-7-(4-methoxyphenyl)-5,6-diphenyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 71722031) has the molecular formula C30H27N5O and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-7-(4-methoxyphenyl)-5,6-diphenyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-7-(4-methoxyphenyl)-5,6-diphenyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID71722031
Molecular FormulaC30H27N5O
Molecular Weight473.58 g/mol
Exact Mass473.22
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-7-(4-methoxyphenyl)-5,6-diphenyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(N2C(c3ccccc3)=C(c3ccccc3)C3C(n4nc(C)cc4C)=NC=NC32)cc1
InChIInChI=1S/C30H27N5O/c1-20-18-21(2)35(33-20)30-27-26(22-10-6-4-7-11-22)28(23-12-8-5-9-13-23)34(29(27)31-19-32-30)24-14-16-25(36-3)17-15-24/h4-19,27,29H,1-3H3
InChIKeyFPWFGFJGEYWJOF-UHFFFAOYSA-N
XLogP5.83
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-7-(4-methoxyphenyl)-5,6-diphenyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-7-(4-methoxyphenyl)-5,6-diphenyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidine (CID 71722031) is 4-(3,5-dimethylpyrazol-1-yl)-7-(4-methoxyphenyl)-5,6-diphenyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-7-(4-methoxyphenyl)-5,6-diphenyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-7-(4-methoxyphenyl)-5,6-diphenyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidine is COc1ccc(N2C(c3ccccc3)=C(c3ccccc3)C3C(n4nc(C)cc4C)=NC=NC32)cc1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-7-(4-methoxyphenyl)-5,6-diphenyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is FPWFGFJGEYWJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O/c1-20-18-21(2)35(33-20)30-27-26(22-10-6-4-7-11-22)28(23-12-8-5-9-13-23)34(29(27)31-19-32-30)24-14-16-25(36-3)17-15-24/h4-19,27,29H,1-3H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-7-(4-methoxyphenyl)-5,6-diphenyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidine?
4-(3,5-dimethylpyrazol-1-yl)-7-(4-methoxyphenyl)-5,6-diphenyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 473.58 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-7-(4-methoxyphenyl)-5,6-diphenyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 71722031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).