2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid

C27H32N4O3 — CID 142462292

IUPAC2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid
SMILESCCc1ccc(C(CC)(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)CC3(C)C)C(=O)O)cc1
InChIInChI=1S/C27H32N4O3/c1-5-18-12-14-20(15-13-18)27(6-2,25(33)34)30-24(32)21-17-28-31-23(21)29-22(16-26(31,3)4)19-10-8-7-9-11-19/h7-15,17,22,29H,5-6,16H2,1-4H3,(H,30,32)(H,33,34)/t22-,27?/m1/s1
InChIKeyAAJGLFDNHLWBRJ-XVPAFAEQSA-N
MW460.58 g/mol
LogP4.86
Rot. Bonds7

About 2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid

2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid (PubChem CID 142462292) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid.

Molecular Properties

Compound Name2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid
PubChem CID142462292
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid
SMILESCCc1ccc(C(CC)(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)CC3(C)C)C(=O)O)cc1
InChIInChI=1S/C27H32N4O3/c1-5-18-12-14-20(15-13-18)27(6-2,25(33)34)30-24(32)21-17-28-31-23(21)29-22(16-26(31,3)4)19-10-8-7-9-11-19/h7-15,17,22,29H,5-6,16H2,1-4H3,(H,30,32)(H,33,34)/t22-,27?/m1/s1
InChIKeyAAJGLFDNHLWBRJ-XVPAFAEQSA-N
XLogP4.86
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid?
The IUPAC name of 2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid (CID 142462292) is 2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid.
What is the SMILES notation for 2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid?
The canonical SMILES for 2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid is CCc1ccc(C(CC)(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)CC3(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid?
The InChIKey is AAJGLFDNHLWBRJ-XVPAFAEQSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-5-18-12-14-20(15-13-18)27(6-2,25(33)34)30-24(32)21-17-28-31-23(21)29-22(16-26(31,3)4)19-10-8-7-9-11-19/h7-15,17,22,29H,5-6,16H2,1-4H3,(H,30,32)(H,33,34)/t22-,27?/m1/s1.
What are the key properties of 2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid?
2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid has a molecular weight of 460.58 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid is sourced from PubChem (CID 142462292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).