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

C28H23ClFN5O3 — CID 135410436

IUPAC7-(4-chlorophenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(F)cc3)cnn2C1c1ccc(Cl)cc1
InChIInChI=1S/C28H23ClFN5O3/c1-16-24(28(37)34-22-5-3-4-6-23(22)38-2)25(17-7-9-18(29)10-8-17)35-26(32-16)21(15-31-35)27(36)33-20-13-11-19(30)12-14-20/h3-15,25,32H,1-2H3,(H,33,36)(H,34,37)
InChIKeyMWMOTXMLYBYZPG-UHFFFAOYSA-N
MW531.98 g/mol
LogP5.86
Rot. Bonds6

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

7-(4-chlorophenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 135410436) has the molecular formula C28H23ClFN5O3 and a molecular weight of 531.98 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name7-(4-chlorophenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID135410436
Molecular FormulaC28H23ClFN5O3
Molecular Weight531.98 g/mol
Exact Mass531.15
IUPAC Name7-(4-chlorophenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(F)cc3)cnn2C1c1ccc(Cl)cc1
InChIInChI=1S/C28H23ClFN5O3/c1-16-24(28(37)34-22-5-3-4-6-23(22)38-2)25(17-7-9-18(29)10-8-17)35-26(32-16)21(15-31-35)27(36)33-20-13-11-19(30)12-14-20/h3-15,25,32H,1-2H3,(H,33,36)(H,34,37)
InChIKeyMWMOTXMLYBYZPG-UHFFFAOYSA-N
XLogP5.86
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.98
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of 7-(4-chlorophenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 135410436) is 7-(4-chlorophenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for 7-(4-chlorophenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for 7-(4-chlorophenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(F)cc3)cnn2C1c1ccc(Cl)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is MWMOTXMLYBYZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O3/c1-16-24(28(37)34-22-5-3-4-6-23(22)38-2)25(17-7-9-18(29)10-8-17)35-26(32-16)21(15-31-35)27(36)33-20-13-11-19(30)12-14-20/h3-15,25,32H,1-2H3,(H,33,36)(H,34,37).
What are the key properties of 7-(4-chlorophenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
7-(4-chlorophenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 531.98 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 135410436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).