2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H26N4O2 — CID 98139002

IUPAC2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(C)cc1CN1CC[C@@H](c2cc3nc(C)c(C)c(=O)n3[nH]2)C1
InChIInChI=1S/C21H26N4O2/c1-13-5-6-19(27-4)17(9-13)12-24-8-7-16(11-24)18-10-20-22-15(3)14(2)21(26)25(20)23-18/h5-6,9-10,16,23H,7-8,11-12H2,1-4H3/t16-/m1/s1
InChIKeyWFJYSVGQNRTNOR-MRXNPFEDSA-N
MW366.47 g/mol
LogP2.95
Rot. Bonds4

About 2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98139002) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98139002
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(C)cc1CN1CC[C@@H](c2cc3nc(C)c(C)c(=O)n3[nH]2)C1
InChIInChI=1S/C21H26N4O2/c1-13-5-6-19(27-4)17(9-13)12-24-8-7-16(11-24)18-10-20-22-15(3)14(2)21(26)25(20)23-18/h5-6,9-10,16,23H,7-8,11-12H2,1-4H3/t16-/m1/s1
InChIKeyWFJYSVGQNRTNOR-MRXNPFEDSA-N
XLogP2.95
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110238058
2-[1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110238010
2-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110237995
2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 118747396
(3S)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-amine
CID 81492387
3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927453
6-ethyl-2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110238067
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-ol
CID 47010589
2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98063581
4-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763679
1-[(2-methoxy-5-methylphenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924453
3-cyclopropyl-1-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 64832813

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98139002) is 2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(C)cc1CN1CC[C@@H](c2cc3nc(C)c(C)c(=O)n3[nH]2)C1.
What is the InChIKey of 2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WFJYSVGQNRTNOR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-13-5-6-19(27-4)17(9-13)12-24-8-7-16(11-24)18-10-20-22-15(3)14(2)21(26)25(20)23-18/h5-6,9-10,16,23H,7-8,11-12H2,1-4H3/t16-/m1/s1.
What are the key properties of 2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 366.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98139002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).