1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone

C22H22N4O3 — CID 45200993

IUPAC1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCc2cc(C(=O)N3CCCC3c3ccccn3)n[nH]2)c1
InChIInChI=1S/C22H22N4O3/c1-15(27)16-6-4-7-18(12-16)29-14-17-13-20(25-24-17)22(28)26-11-5-9-21(26)19-8-2-3-10-23-19/h2-4,6-8,10,12-13,21H,5,9,11,14H2,1H3,(H,24,25)
InChIKeySXJRGWUPHHILPC-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.56
Rot. Bonds6

About 1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone

1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone (PubChem CID 45200993) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone
PubChem CID45200993
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCc2cc(C(=O)N3CCCC3c3ccccn3)n[nH]2)c1
InChIInChI=1S/C22H22N4O3/c1-15(27)16-6-4-7-18(12-16)29-14-17-13-20(25-24-17)22(28)26-11-5-9-21(26)19-8-2-3-10-23-19/h2-4,6-8,10,12-13,21H,5,9,11,14H2,1H3,(H,24,25)
InChIKeySXJRGWUPHHILPC-UHFFFAOYSA-N
XLogP3.56
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[3-(thiomorpholine-4-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone
CID 42520699
(3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide
CID 95211608
[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone
CID 95217455
[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-(2-phenylazetidin-1-yl)methanone
CID 56742746
3-methoxy-N-[3-oxo-3-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]propyl]benzamide
CID 99993065
(3-chlorophenyl)-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 47380034
[5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-(3-methoxypiperidin-1-yl)methanone
CID 45191198
[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 45233636
[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 94810217
5-[(3-acetylphenoxy)methyl]-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
CID 42194211
(2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
CID 95202181
[5-(2-methylpropyl)-1,2-oxazol-3-yl]-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone?
The IUPAC name of 1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone (CID 45200993) is 1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone is CC(=O)c1cccc(OCc2cc(C(=O)N3CCCC3c3ccccn3)n[nH]2)c1.
What is the InChIKey of 1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone?
The InChIKey is SXJRGWUPHHILPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15(27)16-6-4-7-18(12-16)29-14-17-13-20(25-24-17)22(28)26-11-5-9-21(26)19-8-2-3-10-23-19/h2-4,6-8,10,12-13,21H,5,9,11,14H2,1H3,(H,24,25).
What are the key properties of 1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone?
1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone has a molecular weight of 390.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone is sourced from PubChem (CID 45200993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).