[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone

C21H21N3O3 — CID 95217455

IUPAC[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone
SMILESCOc1cccc([C@@H]2CCN2C(=O)c2cc(COc3ccccc3)[nH]n2)c1
InChIInChI=1S/C21H21N3O3/c1-26-18-9-5-6-15(12-18)20-10-11-24(20)21(25)19-13-16(22-23-19)14-27-17-7-3-2-4-8-17/h2-9,12-13,20H,10-11,14H2,1H3,(H,22,23)/t20-/m0/s1
InChIKeyJSOBVCGPFURCBT-FQEVSTJZSA-N
MW363.42 g/mol
LogP3.58
Rot. Bonds6

About [(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone

[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 95217455) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone
PubChem CID95217455
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone
SMILESCOc1cccc([C@@H]2CCN2C(=O)c2cc(COc3ccccc3)[nH]n2)c1
InChIInChI=1S/C21H21N3O3/c1-26-18-9-5-6-15(12-18)20-10-11-24(20)21(25)19-13-16(22-23-19)14-27-17-7-3-2-4-8-17/h2-9,12-13,20H,10-11,14H2,1H3,(H,22,23)/t20-/m0/s1
InChIKeyJSOBVCGPFURCBT-FQEVSTJZSA-N
XLogP3.58
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-(2-phenylazetidin-1-yl)methanone
CID 56742746
[6-(methoxymethyl)-2-pyridinyl]-[2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 74235529
[5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-(3-methoxypiperidin-1-yl)methanone
CID 45191198
1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone
CID 45200993
(2-anilinopyrimidin-5-yl)-[2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 72850472
ethyl 4-[5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 42591314
N-[1-[5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 56745555
1H-benzimidazol-2-yl-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 126451844
1H-benzimidazol-2-yl-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 126451843
[2-(3-methoxyphenyl)azetidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 74243587
[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 97454861
[2-(3-methoxyphenyl)azetidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 74232527

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone (CID 95217455) is [(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone is COc1cccc([C@@H]2CCN2C(=O)c2cc(COc3ccccc3)[nH]n2)c1.
What is the InChIKey of [(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is JSOBVCGPFURCBT-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-26-18-9-5-6-15(12-18)20-10-11-24(20)21(25)19-13-16(22-23-19)14-27-17-7-3-2-4-8-17/h2-9,12-13,20H,10-11,14H2,1H3,(H,22,23)/t20-/m0/s1.
What are the key properties of [(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone?
[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 363.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 95217455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).