[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone

C22H27N5O3 — CID 78879259

IUPAC[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c(OC)c1
InChIInChI=1S/C22H27N5O3/c1-13-21(14(2)26(3)25-13)17-12-18(24-23-17)22(28)27-10-6-7-19(27)16-9-8-15(29-4)11-20(16)30-5/h8-9,11-12,19H,6-7,10H2,1-5H3,(H,23,24)
InChIKeyXCQYXMFHHUMNJU-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.42
Rot. Bonds5

About [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone

[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone (PubChem CID 78879259) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone
PubChem CID78879259
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c(OC)c1
InChIInChI=1S/C22H27N5O3/c1-13-21(14(2)26(3)25-13)17-12-18(24-23-17)22(28)27-10-6-7-19(27)16-9-8-15(29-4)11-20(16)30-5/h8-9,11-12,19H,6-7,10H2,1-5H3,(H,23,24)
InChIKeyXCQYXMFHHUMNJU-UHFFFAOYSA-N
XLogP3.42
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 46514691
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 94461388
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
(2-methylpiperazin-1-yl)-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone
CID 119473561
(5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 51550650
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119693374
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 56796336
(3-aminopiperidin-1-yl)-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119381724
[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 27034302
(2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 92596316
N-[1-(3-methoxyphenyl)cyclopentyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 16673129

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone (CID 78879259) is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone is COc1ccc(C2CCCN2C(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone?
The InChIKey is XCQYXMFHHUMNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-13-21(14(2)26(3)25-13)17-12-18(24-23-17)22(28)27-10-6-7-19(27)16-9-8-15(29-4)11-20(16)30-5/h8-9,11-12,19H,6-7,10H2,1-5H3,(H,23,24).
What are the key properties of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone?
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone has a molecular weight of 409.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 78879259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).