1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C19H24ClN3O2 — CID 127249434

IUPAC1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(c2cc(COc3cccc(Cl)c3)[nH]n2)C1
InChIInChI=1S/C19H24ClN3O2/c1-13(2)8-19(24)23-7-6-14(11-23)18-10-16(21-22-18)12-25-17-5-3-4-15(20)9-17/h3-5,9-10,13-14H,6-8,11-12H2,1-2H3,(H,21,22)
InChIKeyJNQBQSJXPRNVHG-UHFFFAOYSA-N
MW361.87 g/mol
LogP4.00
Rot. Bonds6

About 1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 127249434) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is 1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID127249434
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Name1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(c2cc(COc3cccc(Cl)c3)[nH]n2)C1
InChIInChI=1S/C19H24ClN3O2/c1-13(2)8-19(24)23-7-6-14(11-23)18-10-16(21-22-18)12-25-17-5-3-4-15(20)9-17/h3-5,9-10,13-14H,6-8,11-12H2,1-2H3,(H,21,22)
InChIKeyJNQBQSJXPRNVHG-UHFFFAOYSA-N
XLogP4.00
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 127249503
1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 95831815
1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831473
[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95831746
2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 127249524
[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
[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone
CID 95831825
1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 127249513
[(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 125007432
3-cyclopentyl-1-[3-[5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]propan-1-one
CID 127249457
4-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1-propan-2-ylpyrazole
CID 95831848

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 127249434) is 1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(c2cc(COc3cccc(Cl)c3)[nH]n2)C1.
What is the InChIKey of 1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is JNQBQSJXPRNVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-13(2)8-19(24)23-7-6-14(11-23)18-10-16(21-22-18)12-25-17-5-3-4-15(20)9-17/h3-5,9-10,13-14H,6-8,11-12H2,1-2H3,(H,21,22).
What are the key properties of 1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 361.87 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 127249434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).