[3-[(3-methoxyphenyl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone

C21H21N3O2 — CID 151130468

IUPAC[3-[(3-methoxyphenyl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
SMILESCOc1cccc(C=C2CN(C(=O)N3N=CCC3c3ccccc3)C2)c1
InChIInChI=1S/C21H21N3O2/c1-26-19-9-5-6-16(13-19)12-17-14-23(15-17)21(25)24-20(10-11-22-24)18-7-3-2-4-8-18/h2-9,11-13,20H,10,14-15H2,1H3
InChIKeyMUCHAJMCZDJKHD-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.95
Rot. Bonds3

About [3-[(3-methoxyphenyl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone

[3-[(3-methoxyphenyl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone (PubChem CID 151130468) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is [3-[(3-methoxyphenyl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone.

Molecular Properties

Compound Name[3-[(3-methoxyphenyl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
PubChem CID151130468
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name[3-[(3-methoxyphenyl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
SMILESCOc1cccc(C=C2CN(C(=O)N3N=CCC3c3ccccc3)C2)c1
InChIInChI=1S/C21H21N3O2/c1-26-19-9-5-6-16(13-19)12-17-14-23(15-17)21(25)24-20(10-11-22-24)18-7-3-2-4-8-18/h2-9,11-13,20H,10,14-15H2,1H3
InChIKeyMUCHAJMCZDJKHD-UHFFFAOYSA-N
XLogP3.95
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 175842138
ethyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate
CID 3079077
N-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 2951269
[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 134521808
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-3-phenoxyazetidin-1-yl)methanone
CID 162385885
2-[5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 139686110
4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid
CID 122029416
(3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 162385856
2-(4-benzylpiperazin-1-yl)-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 7354378
(1R,2E,4E,5R)-2,4-bis[(3-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 98185577
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 106671102
5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 124890746

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methoxyphenyl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone?
The IUPAC name of [3-[(3-methoxyphenyl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone (CID 151130468) is [3-[(3-methoxyphenyl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone.
What is the SMILES notation for [3-[(3-methoxyphenyl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone?
The canonical SMILES for [3-[(3-methoxyphenyl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone is COc1cccc(C=C2CN(C(=O)N3N=CCC3c3ccccc3)C2)c1.
What is the InChIKey of [3-[(3-methoxyphenyl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone?
The InChIKey is MUCHAJMCZDJKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-26-19-9-5-6-16(13-19)12-17-14-23(15-17)21(25)24-20(10-11-22-24)18-7-3-2-4-8-18/h2-9,11-13,20H,10,14-15H2,1H3.
What are the key properties of [3-[(3-methoxyphenyl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone?
[3-[(3-methoxyphenyl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone has a molecular weight of 347.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methoxyphenyl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone is sourced from PubChem (CID 151130468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).