(3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone

C21H22N4O2 — CID 118144169

IUPAC(3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CC(c3ccc(-c4cnn(C)c4)cc3)C2)cc1N
InChIInChI=1S/C21H22N4O2/c1-24-11-17(10-23-24)14-3-5-15(6-4-14)18-12-25(13-18)21(26)16-7-8-20(27-2)19(22)9-16/h3-11,18H,12-13,22H2,1-2H3
InChIKeyGWRAOTNDYLHZRG-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.92
Rot. Bonds4

About (3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone

(3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone (PubChem CID 118144169) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone
PubChem CID118144169
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CC(c3ccc(-c4cnn(C)c4)cc3)C2)cc1N
InChIInChI=1S/C21H22N4O2/c1-24-11-17(10-23-24)14-3-5-15(6-4-14)18-12-25(13-18)21(26)16-7-8-20(27-2)19(22)9-16/h3-11,18H,12-13,22H2,1-2H3
InChIKeyGWRAOTNDYLHZRG-UHFFFAOYSA-N
XLogP2.92
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone
CID 160520409
(3-amino-4-methylphenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone
CID 118143965
(3-amino-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 16786462
6-chloro-N-[2-methoxy-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 118646006
(3-amino-4-methoxyphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66393989
1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone
CID 158076130
(3-amino-4-methoxyphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 102955038
(3-amino-4-methoxyphenyl)-(2-methylmorpholin-4-yl)methanone
CID 16775016
(3-amino-4-methoxyphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106585621
(3-methoxyazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]quinolin-6-yl]methanone
CID 137490309
(3-amino-4-methoxyphenyl)-(4-propylpiperazin-1-yl)methanone
CID 16789157
(4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone
CID 118144097

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone?
The IUPAC name of (3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone (CID 118144169) is (3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone is COc1ccc(C(=O)N2CC(c3ccc(-c4cnn(C)c4)cc3)C2)cc1N.
What is the InChIKey of (3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone?
The InChIKey is GWRAOTNDYLHZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-24-11-17(10-23-24)14-3-5-15(6-4-14)18-12-25(13-18)21(26)16-7-8-20(27-2)19(22)9-16/h3-11,18H,12-13,22H2,1-2H3.
What are the key properties of (3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone?
(3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone has a molecular weight of 362.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 118144169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).