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

C27H22ClN5O2 — CID 135416457

IUPAC6-N-(4-chlorophenyl)-5-methyl-3-N,7-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C27H22ClN5O2/c1-17-23(27(35)32-21-14-12-19(28)13-15-21)24(18-8-4-2-5-9-18)33-25(30-17)22(16-29-33)26(34)31-20-10-6-3-7-11-20/h2-16,24,30H,1H3,(H,31,34)(H,32,35)
InChIKeyFGYRNIHCZSKLOV-UHFFFAOYSA-N
MW483.96 g/mol
LogP5.72
Rot. Bonds5

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

6-N-(4-chlorophenyl)-5-methyl-3-N,7-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 135416457) has the molecular formula C27H22ClN5O2 and a molecular weight of 483.96 g/mol. Its IUPAC name is 6-N-(4-chlorophenyl)-5-methyl-3-N,7-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name6-N-(4-chlorophenyl)-5-methyl-3-N,7-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID135416457
Molecular FormulaC27H22ClN5O2
Molecular Weight483.96 g/mol
Exact Mass483.15
IUPAC Name6-N-(4-chlorophenyl)-5-methyl-3-N,7-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C27H22ClN5O2/c1-17-23(27(35)32-21-14-12-19(28)13-15-21)24(18-8-4-2-5-9-18)33-25(30-17)22(16-29-33)26(34)31-20-10-6-3-7-11-20/h2-16,24,30H,1H3,(H,31,34)(H,32,35)
InChIKeyFGYRNIHCZSKLOV-UHFFFAOYSA-N
XLogP5.72
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-(4-chlorophenyl)-5-methyl-3-N,7-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of 6-N-(4-chlorophenyl)-5-methyl-3-N,7-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 135416457) is 6-N-(4-chlorophenyl)-5-methyl-3-N,7-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for 6-N-(4-chlorophenyl)-5-methyl-3-N,7-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for 6-N-(4-chlorophenyl)-5-methyl-3-N,7-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)n2ncc(C(=O)Nc3ccccc3)c2N1.
What is the InChIKey of 6-N-(4-chlorophenyl)-5-methyl-3-N,7-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is FGYRNIHCZSKLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O2/c1-17-23(27(35)32-21-14-12-19(28)13-15-21)24(18-8-4-2-5-9-18)33-25(30-17)22(16-29-33)26(34)31-20-10-6-3-7-11-20/h2-16,24,30H,1H3,(H,31,34)(H,32,35).
What are the key properties of 6-N-(4-chlorophenyl)-5-methyl-3-N,7-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
6-N-(4-chlorophenyl)-5-methyl-3-N,7-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 483.96 g/mol, XLogP of 5.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-chlorophenyl)-5-methyl-3-N,7-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 135416457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).