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

C20H26ClN3O2 — CID 126787823

IUPAC2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1nn(C)c(C)c1C1CCCN1C(=O)C(C)(C)Oc1cccc(Cl)c1
InChIInChI=1S/C20H26ClN3O2/c1-13-18(14(2)23(5)22-13)17-10-7-11-24(17)19(25)20(3,4)26-16-9-6-8-15(21)12-16/h6,8-9,12,17H,7,10-11H2,1-5H3
InChIKeyAEVOSNXWPMVBFJ-UHFFFAOYSA-N
MW375.90 g/mol
LogP4.21
Rot. Bonds4

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

2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 126787823) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID126787823
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Name2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1nn(C)c(C)c1C1CCCN1C(=O)C(C)(C)Oc1cccc(Cl)c1
InChIInChI=1S/C20H26ClN3O2/c1-13-18(14(2)23(5)22-13)17-10-7-11-24(17)19(25)20(3,4)26-16-9-6-8-15(21)12-16/h6,8-9,12,17H,7,10-11H2,1-5H3
InChIKeyAEVOSNXWPMVBFJ-UHFFFAOYSA-N
XLogP4.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 95606196
(4-chloro-1H-pyrrol-2-yl)-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95735701
(5-chloro-2-pyridinyl)-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 136526675
3-(2,3-difluorophenyl)-1-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 95978508
[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95735818
2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 97069948
N-(6-methyl-2-pyridinyl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 75507962
2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 155332826
5,6,7,8-tetrahydronaphthalen-2-yl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 124547432
2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 97105106
(2S)-N-phenylmethoxy-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 99134606
1H-indol-6-yl-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95978425

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one (CID 126787823) is 2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one is Cc1nn(C)c(C)c1C1CCCN1C(=O)C(C)(C)Oc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is AEVOSNXWPMVBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-13-18(14(2)23(5)22-13)17-10-7-11-24(17)19(25)20(3,4)26-16-9-6-8-15(21)12-16/h6,8-9,12,17H,7,10-11H2,1-5H3.
What are the key properties of 2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one?
2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 375.90 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 126787823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).