N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide

C23H30N5O+ — CID 9488622

IUPACN-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1cc2nc(C)c(CCC(=O)N[C@@H]3CC[NH+](Cc4ccccc4)C3)c(C)n2n1
InChIInChI=1S/C23H29N5O/c1-16-13-22-24-17(2)21(18(3)28(22)26-16)9-10-23(29)25-20-11-12-27(15-20)14-19-7-5-4-6-8-19/h4-8,13,20H,9-12,14-15H2,1-3H3,(H,25,29)/p+1/t20-/m1/s1
InChIKeyCYWYDCBOYCGXMP-HXUWFJFHSA-O
MW392.53 g/mol
LogP1.56
Rot. Bonds6

About N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 9488622) has the molecular formula C23H30N5O+ and a molecular weight of 392.53 g/mol. Its IUPAC name is N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID9488622
Molecular FormulaC23H30N5O+
Molecular Weight392.53 g/mol
Exact Mass392.24
IUPAC NameN-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1cc2nc(C)c(CCC(=O)N[C@@H]3CC[NH+](Cc4ccccc4)C3)c(C)n2n1
InChIInChI=1S/C23H29N5O/c1-16-13-22-24-17(2)21(18(3)28(22)26-16)9-10-23(29)25-20-11-12-27(15-20)14-19-7-5-4-6-8-19/h4-8,13,20H,9-12,14-15H2,1-3H3,(H,25,29)/p+1/t20-/m1/s1
InChIKeyCYWYDCBOYCGXMP-HXUWFJFHSA-O
XLogP1.56
TPSA63.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 6619700
N-[(1S,2R)-2-phenylcyclopropyl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 95191269
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 46450657
N-benzyl-N-cyclopropyl-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 38252510
1-(2-benzylpyrrolidin-1-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 46577325
N-(2-hydroxyphenyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 31617297
N-naphthalen-1-yl-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 33142251
N-(6-methyl-2-pyridinyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 35505375
3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-cyclopentylpropanamide
CID 20863074
N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 95179345
N-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 97005050
N-cyclopentyl-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 20863151

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 9488622) is N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide is Cc1cc2nc(C)c(CCC(=O)N[C@@H]3CC[NH+](Cc4ccccc4)C3)c(C)n2n1.
What is the InChIKey of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is CYWYDCBOYCGXMP-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H29N5O/c1-16-13-22-24-17(2)21(18(3)28(22)26-16)9-10-23(29)25-20-11-12-27(15-20)14-19-7-5-4-6-8-19/h4-8,13,20H,9-12,14-15H2,1-3H3,(H,25,29)/p+1/t20-/m1/s1.
What are the key properties of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 392.53 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 9488622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).