[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C20H21ClN4O2S — CID 95831637

IUPAC[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1CC[C@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1
InChIInChI=1S/C20H21ClN4O2S/c1-13-19(28-12-22-13)20(26)25-8-6-14(11-25)17-10-15(23-24-17)7-9-27-18-5-3-2-4-16(18)21/h2-5,10,12,14H,6-9,11H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyRFMUWFAPQGDYLP-AWEZNQCLSA-N
MW416.93 g/mol
LogP4.08
Rot. Bonds6

About [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 95831637) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID95831637
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1CC[C@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1
InChIInChI=1S/C20H21ClN4O2S/c1-13-19(28-12-22-13)20(26)25-8-6-14(11-25)17-10-15(23-24-17)7-9-27-18-5-3-2-4-16(18)21/h2-5,10,12,14H,6-9,11H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyRFMUWFAPQGDYLP-AWEZNQCLSA-N
XLogP4.08
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95831633
[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95831640
[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 95838076
[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95831744
[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 95831718
1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 110261548
1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 95831644
[2-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 127250799
(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 95831432
5-[2-(2-chlorophenoxy)ethyl]-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole
CID 110261458
2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine
CID 110267492
1-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 124970025

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 95831637) is [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is Cc1ncsc1C(=O)N1CC[C@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1.
What is the InChIKey of [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is RFMUWFAPQGDYLP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-13-19(28-12-22-13)20(26)25-8-6-14(11-25)17-10-15(23-24-17)7-9-27-18-5-3-2-4-16(18)21/h2-5,10,12,14H,6-9,11H2,1H3,(H,23,24)/t14-/m0/s1.
What are the key properties of [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 416.93 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 95831637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).