7-(4-ethylphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C31H31N5O3 — CID 135410430

IUPAC7-(4-ethylphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCCc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1
InChIInChI=1S/C31H31N5O3/c1-5-21-12-14-22(15-13-21)28-27(31(38)35-25-8-6-7-9-26(25)39-4)20(3)33-29-24(18-32-36(28)29)30(37)34-23-16-10-19(2)11-17-23/h6-18,28,33H,5H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyOVLIGALQKNRIDX-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.94
Rot. Bonds7

About 7-(4-ethylphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

7-(4-ethylphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 135410430) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 7-(4-ethylphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name7-(4-ethylphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID135410430
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name7-(4-ethylphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCCc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1
InChIInChI=1S/C31H31N5O3/c1-5-21-12-14-22(15-13-21)28-27(31(38)35-25-8-6-7-9-26(25)39-4)20(3)33-29-24(18-32-36(28)29)30(37)34-23-16-10-19(2)11-17-23/h6-18,28,33H,5H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyOVLIGALQKNRIDX-UHFFFAOYSA-N
XLogP5.94
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of 7-(4-ethylphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 135410430) is 7-(4-ethylphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for 7-(4-ethylphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for 7-(4-ethylphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CCc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1.
What is the InChIKey of 7-(4-ethylphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is OVLIGALQKNRIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-5-21-12-14-22(15-13-21)28-27(31(38)35-25-8-6-7-9-26(25)39-4)20(3)33-29-24(18-32-36(28)29)30(37)34-23-16-10-19(2)11-17-23/h6-18,28,33H,5H2,1-4H3,(H,34,37)(H,35,38).
What are the key properties of 7-(4-ethylphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
7-(4-ethylphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 521.62 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethylphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 135410430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).