1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one

C24H25ClFN3O2 — CID 110261548

IUPAC1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CCC(c2cc(CCOc3ccccc3Cl)[nH]n2)C1
InChIInChI=1S/C24H25ClFN3O2/c25-21-3-1-2-4-23(21)31-14-12-20-15-22(28-27-20)18-11-13-29(16-18)24(30)10-7-17-5-8-19(26)9-6-17/h1-6,8-9,15,18H,7,10-14,16H2,(H,27,28)
InChIKeyVATGDEMFVQAOOU-UHFFFAOYSA-N
MW441.93 g/mol
LogP4.77
Rot. Bonds8

About 1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one

1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 110261548) has the molecular formula C24H25ClFN3O2 and a molecular weight of 441.93 g/mol. Its IUPAC name is 1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
PubChem CID110261548
Molecular FormulaC24H25ClFN3O2
Molecular Weight441.93 g/mol
Exact Mass441.16
IUPAC Name1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CCC(c2cc(CCOc3ccccc3Cl)[nH]n2)C1
InChIInChI=1S/C24H25ClFN3O2/c25-21-3-1-2-4-23(21)31-14-12-20-15-22(28-27-20)18-11-13-29(16-18)24(30)10-7-17-5-8-19(26)9-6-17/h1-6,8-9,15,18H,7,10-14,16H2,(H,27,28)
InChIKeyVATGDEMFVQAOOU-UHFFFAOYSA-N
XLogP4.77
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95831371
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
[(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]-[4-(methoxymethyl)phenyl]methanone
CID 95831718
[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95831744
[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95831637
(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 95831432
1-[2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 127250796
2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine
CID 110267492
5-[2-(2-chlorophenoxy)ethyl]-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole
CID 110261458
1-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 110261325
[3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone
CID 127249514

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one (CID 110261548) is 1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one is O=C(CCc1ccc(F)cc1)N1CCC(c2cc(CCOc3ccccc3Cl)[nH]n2)C1.
What is the InChIKey of 1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The InChIKey is VATGDEMFVQAOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O2/c25-21-3-1-2-4-23(21)31-14-12-20-15-22(28-27-20)18-11-13-29(16-18)24(30)10-7-17-5-8-19(26)9-6-17/h1-6,8-9,15,18H,7,10-14,16H2,(H,27,28).
What are the key properties of 1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 441.93 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 110261548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).