3-N-(4-fluorophenyl)-6-N,7-bis(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C29H26FN5O4 — CID 135551166

IUPAC3-N-(4-fluorophenyl)-6-N,7-bis(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(F)cc4)cnn3C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H26FN5O4/c1-17-25(29(37)34-21-10-14-23(39-3)15-11-21)26(18-4-12-22(38-2)13-5-18)35-27(32-17)24(16-31-35)28(36)33-20-8-6-19(30)7-9-20/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37)
InChIKeyYQIUBSBFQHDGKR-UHFFFAOYSA-N
MW527.56 g/mol
LogP5.22
Rot. Bonds7

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

3-N-(4-fluorophenyl)-6-N,7-bis(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 135551166) has the molecular formula C29H26FN5O4 and a molecular weight of 527.56 g/mol. Its IUPAC name is 3-N-(4-fluorophenyl)-6-N,7-bis(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name3-N-(4-fluorophenyl)-6-N,7-bis(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID135551166
Molecular FormulaC29H26FN5O4
Molecular Weight527.56 g/mol
Exact Mass527.20
IUPAC Name3-N-(4-fluorophenyl)-6-N,7-bis(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(F)cc4)cnn3C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H26FN5O4/c1-17-25(29(37)34-21-10-14-23(39-3)15-11-21)26(18-4-12-22(38-2)13-5-18)35-27(32-17)24(16-31-35)28(36)33-20-8-6-19(30)7-9-20/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37)
InChIKeyYQIUBSBFQHDGKR-UHFFFAOYSA-N
XLogP5.22
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-fluorophenyl)-6-N,7-bis(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of 3-N-(4-fluorophenyl)-6-N,7-bis(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 135551166) is 3-N-(4-fluorophenyl)-6-N,7-bis(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for 3-N-(4-fluorophenyl)-6-N,7-bis(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for 3-N-(4-fluorophenyl)-6-N,7-bis(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(F)cc4)cnn3C2c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-N-(4-fluorophenyl)-6-N,7-bis(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is YQIUBSBFQHDGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O4/c1-17-25(29(37)34-21-10-14-23(39-3)15-11-21)26(18-4-12-22(38-2)13-5-18)35-27(32-17)24(16-31-35)28(36)33-20-8-6-19(30)7-9-20/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37).
What are the key properties of 3-N-(4-fluorophenyl)-6-N,7-bis(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
3-N-(4-fluorophenyl)-6-N,7-bis(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 527.56 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-fluorophenyl)-6-N,7-bis(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 135551166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).