(7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C27H31N5O2 — CID 136878512

IUPAC(7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](CC(C)C)n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C27H31N5O2/c1-16(2)13-23-24(27(34)31-22-12-11-17(3)14-18(22)4)19(5)29-25-21(15-28-32(23)25)26(33)30-20-9-7-6-8-10-20/h6-12,14-16,23,29H,13H2,1-5H3,(H,30,33)(H,31,34)/t23-/m1/s1
InChIKeyRXDIOQYUTJYNSN-HSZRJFAPSA-N
MW457.58 g/mol
LogP5.68
Rot. Bonds6

About (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

(7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136878512) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name(7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID136878512
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name(7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](CC(C)C)n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C27H31N5O2/c1-16(2)13-23-24(27(34)31-22-12-11-17(3)14-18(22)4)19(5)29-25-21(15-28-32(23)25)26(33)30-20-9-7-6-8-10-20/h6-12,14-16,23,29H,13H2,1-5H3,(H,30,33)(H,31,34)/t23-/m1/s1
InChIKeyRXDIOQYUTJYNSN-HSZRJFAPSA-N
XLogP5.68
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136878489
(7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136813934
7-(2-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551116
(7R)-7-(2-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136674493
(7S)-7-(4-bromophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136813946
7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551118
(7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136680137
(7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(3-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136680095
7-(3-chlorophenyl)-6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551170
7-(2,3-dimethoxyphenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135410426
(7R)-7-(3-chlorophenyl)-6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136915762
6-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551078

Frequently Asked Questions

What is the IUPAC name of (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 136878512) is (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](CC(C)C)n2ncc(C(=O)Nc3ccccc3)c2N1.
What is the InChIKey of (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is RXDIOQYUTJYNSN-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-16(2)13-23-24(27(34)31-22-12-11-17(3)14-18(22)4)19(5)29-25-21(15-28-32(23)25)26(33)30-20-9-7-6-8-10-20/h6-12,14-16,23,29H,13H2,1-5H3,(H,30,33)(H,31,34)/t23-/m1/s1.
What are the key properties of (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
(7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 457.58 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136878512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).