[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(1-phenyltriazol-4-yl)azetidin-1-yl]methanone

C22H20N6O2 — CID 167822019

IUPAC[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(1-phenyltriazol-4-yl)azetidin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CC(c4cn(-c5ccccc5)nn4)C3)[nH]n2)c1
InChIInChI=1S/C22H20N6O2/c1-30-18-9-5-6-15(10-18)19-11-20(24-23-19)22(29)27-12-16(13-27)21-14-28(26-25-21)17-7-3-2-4-8-17/h2-11,14,16H,12-13H2,1H3,(H,23,24)
InChIKeyXFRXWUMVIDQAME-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.91
Rot. Bonds5

About [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(1-phenyltriazol-4-yl)azetidin-1-yl]methanone

[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(1-phenyltriazol-4-yl)azetidin-1-yl]methanone (PubChem CID 167822019) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(1-phenyltriazol-4-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(1-phenyltriazol-4-yl)azetidin-1-yl]methanone
PubChem CID167822019
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(1-phenyltriazol-4-yl)azetidin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CC(c4cn(-c5ccccc5)nn4)C3)[nH]n2)c1
InChIInChI=1S/C22H20N6O2/c1-30-18-9-5-6-15(10-18)19-11-20(24-23-19)22(29)27-12-16(13-27)21-14-28(26-25-21)17-7-3-2-4-8-17/h2-11,14,16H,12-13H2,1H3,(H,23,24)
InChIKeyXFRXWUMVIDQAME-UHFFFAOYSA-N
XLogP2.91
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(1-phenyltriazol-4-yl)azetidin-1-yl]methanone?
The IUPAC name of [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(1-phenyltriazol-4-yl)azetidin-1-yl]methanone (CID 167822019) is [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(1-phenyltriazol-4-yl)azetidin-1-yl]methanone.
What is the SMILES notation for [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(1-phenyltriazol-4-yl)azetidin-1-yl]methanone?
The canonical SMILES for [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(1-phenyltriazol-4-yl)azetidin-1-yl]methanone is COc1cccc(-c2cc(C(=O)N3CC(c4cn(-c5ccccc5)nn4)C3)[nH]n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(1-phenyltriazol-4-yl)azetidin-1-yl]methanone?
The InChIKey is XFRXWUMVIDQAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-30-18-9-5-6-15(10-18)19-11-20(24-23-19)22(29)27-12-16(13-27)21-14-28(26-25-21)17-7-3-2-4-8-17/h2-11,14,16H,12-13H2,1H3,(H,23,24).
What are the key properties of [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(1-phenyltriazol-4-yl)azetidin-1-yl]methanone?
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(1-phenyltriazol-4-yl)azetidin-1-yl]methanone has a molecular weight of 400.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(1-phenyltriazol-4-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 167822019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).