3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole

C21H25ClN4O3 — CID 131941768

IUPAC3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
SMILESCOc1cccc(C2CCN(Cc3c(-c4cc(C)on4)nn(C)c3Cl)C2)c1OC
InChIInChI=1S/C21H25ClN4O3/c1-13-10-17(24-29-13)19-16(21(22)25(2)23-19)12-26-9-8-14(11-26)15-6-5-7-18(27-3)20(15)28-4/h5-7,10,14H,8-9,11-12H2,1-4H3
InChIKeyOZCIKGKDEDRWNU-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.04
Rot. Bonds6

About 3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole

3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole (PubChem CID 131941768) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
PubChem CID131941768
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
SMILESCOc1cccc(C2CCN(Cc3c(-c4cc(C)on4)nn(C)c3Cl)C2)c1OC
InChIInChI=1S/C21H25ClN4O3/c1-13-10-17(24-29-13)19-16(21(22)25(2)23-19)12-26-9-8-14(11-26)15-6-5-7-18(27-3)20(15)28-4/h5-7,10,14H,8-9,11-12H2,1-4H3
InChIKeyOZCIKGKDEDRWNU-UHFFFAOYSA-N
XLogP4.04
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)pyrrolidin-3-amine
CID 166083457
5-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-pyridin-3-yl-1,2-oxazole
CID 135089018
N-[[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]methyl]-3,3-dimethylbutan-1-amine
CID 166083433
3-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 134700481
5-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 131925255
7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 131906861
3-[5-chloro-1-methyl-4-[[2-(2-phenylethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]pyrazol-3-yl]-5-methyl-1,2-oxazole
CID 166083689
2-[[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 124754070
3-[5-chloro-4-[[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
CID 166083536
2-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 135106989
5-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-ethyl-1,2,4-triazole
CID 77083033
4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole
CID 56898354

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole (CID 131941768) is 3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole is COc1cccc(C2CCN(Cc3c(-c4cc(C)on4)nn(C)c3Cl)C2)c1OC.
What is the InChIKey of 3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole?
The InChIKey is OZCIKGKDEDRWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-13-10-17(24-29-13)19-16(21(22)25(2)23-19)12-26-9-8-14(11-26)15-6-5-7-18(27-3)20(15)28-4/h5-7,10,14H,8-9,11-12H2,1-4H3.
What are the key properties of 3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole?
3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole has a molecular weight of 416.91 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 131941768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).