[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone

C24H26ClN3O3 — CID 95831825

IUPAC[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone
SMILESCOc1c(C)cccc1C(=O)N1CC[C@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1
InChIInChI=1S/C24H26ClN3O3/c1-16-5-3-8-21(23(16)30-2)24(29)28-11-9-17(15-28)22-14-19(26-27-22)10-12-31-20-7-4-6-18(25)13-20/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyBOBKOPOFKPXXKJ-KRWDZBQOSA-N
MW439.94 g/mol
LogP4.63
Rot. Bonds7

About [(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone

[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone (PubChem CID 95831825) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is [(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone
PubChem CID95831825
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone
SMILESCOc1c(C)cccc1C(=O)N1CC[C@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1
InChIInChI=1S/C24H26ClN3O3/c1-16-5-3-8-21(23(16)30-2)24(29)28-11-9-17(15-28)22-14-19(26-27-22)10-12-31-20-7-4-6-18(25)13-20/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyBOBKOPOFKPXXKJ-KRWDZBQOSA-N
XLogP4.63
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 110261375
[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95831640
[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95831746
1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831473
1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 95831815
[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 127249503
1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 127249434
3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide
CID 110261321
1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831469
[2-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 127250799
(2,3-dimethoxyphenyl)-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 71926795
(5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 95831554

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone?
The IUPAC name of [(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone (CID 95831825) is [(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone.
What is the SMILES notation for [(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone?
The canonical SMILES for [(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone is COc1c(C)cccc1C(=O)N1CC[C@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1.
What is the InChIKey of [(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone?
The InChIKey is BOBKOPOFKPXXKJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-16-5-3-8-21(23(16)30-2)24(29)28-11-9-17(15-28)22-14-19(26-27-22)10-12-31-20-7-4-6-18(25)13-20/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,26,27)/t17-/m0/s1.
What are the key properties of [(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone?
[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone has a molecular weight of 439.94 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone is sourced from PubChem (CID 95831825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).