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

C21H29N3O3 — CID 70783790

IUPAC1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCOc1ccc(OC)c(C2CCN(C(=O)CCc3c(C)nn(C)c3C)C2)c1
InChIInChI=1S/C21H29N3O3/c1-14-18(15(2)23(3)22-14)7-9-21(25)24-11-10-16(13-24)19-12-17(26-4)6-8-20(19)27-5/h6,8,12,16H,7,9-11,13H2,1-5H3
InChIKeyUNNXVHPGECSUCU-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.00
Rot. Bonds6

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

1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 70783790) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID70783790
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCOc1ccc(OC)c(C2CCN(C(=O)CCc3c(C)nn(C)c3C)C2)c1
InChIInChI=1S/C21H29N3O3/c1-14-18(15(2)23(3)22-14)7-9-21(25)24-11-10-16(13-24)19-12-17(26-4)6-8-20(19)27-5/h6,8,12,16H,7,9-11,13H2,1-5H3
InChIKeyUNNXVHPGECSUCU-UHFFFAOYSA-N
XLogP3.00
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 131945662
1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 97144470
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 9225743
1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 70750807
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032850
N-(2,4-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17483732
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 129396875
1-(4-hydroxypiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 43416095
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 70755395
3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97200814
1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 131909953
1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42358459

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 70783790) is 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is COc1ccc(OC)c(C2CCN(C(=O)CCc3c(C)nn(C)c3C)C2)c1.
What is the InChIKey of 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is UNNXVHPGECSUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14-18(15(2)23(3)22-14)7-9-21(25)24-11-10-16(13-24)19-12-17(26-4)6-8-20(19)27-5/h6,8,12,16H,7,9-11,13H2,1-5H3.
What are the key properties of 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 371.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 70783790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).