(2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

C22H31N3O3 — CID 92596316

IUPAC(2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCOc1ccc([C@H]2CCCN2C(=O)[C@H](C)Cn2nc(C)c(C)c2C)c(OC)c1
InChIInChI=1S/C22H31N3O3/c1-14(13-25-17(4)15(2)16(3)23-25)22(26)24-11-7-8-20(24)19-10-9-18(27-5)12-21(19)28-6/h9-10,12,14,20H,7-8,11,13H2,1-6H3/t14-,20-/m1/s1
InChIKeyMQJCPKMGAKOSMV-JLTOFOAXSA-N
MW385.51 g/mol
LogP3.83
Rot. Bonds6

About (2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

(2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (PubChem CID 92596316) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
PubChem CID92596316
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCOc1ccc([C@H]2CCCN2C(=O)[C@H](C)Cn2nc(C)c(C)c2C)c(OC)c1
InChIInChI=1S/C22H31N3O3/c1-14(13-25-17(4)15(2)16(3)23-25)22(26)24-11-7-8-20(24)19-10-9-18(27-5)12-21(19)28-6/h9-10,12,14,20H,7-8,11,13H2,1-6H3/t14-,20-/m1/s1
InChIKeyMQJCPKMGAKOSMV-JLTOFOAXSA-N
XLogP3.83
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120984568
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
(3R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 92602872
(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 51923923
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 60503715
2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 55832597
3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 171667449
4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 51213170
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 94461388
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)propan-1-one
CID 124879737
N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46411403
4-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120587380

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of (2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (CID 92596316) is (2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is COc1ccc([C@H]2CCCN2C(=O)[C@H](C)Cn2nc(C)c(C)c2C)c(OC)c1.
What is the InChIKey of (2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The InChIKey is MQJCPKMGAKOSMV-JLTOFOAXSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-14(13-25-17(4)15(2)16(3)23-25)22(26)24-11-7-8-20(24)19-10-9-18(27-5)12-21(19)28-6/h9-10,12,14,20H,7-8,11,13H2,1-6H3/t14-,20-/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
(2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one has a molecular weight of 385.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 92596316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).