[3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone

C20H20ClN3O2S — CID 161445353

IUPAC[3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(C2CNC2)cc1CCc1ccc(Cl)s1
InChIInChI=1S/C20H20ClN3O2S/c1-26-18-5-3-2-4-16(18)20(25)24-14(6-7-15-8-9-19(21)27-15)10-17(23-24)13-11-22-12-13/h2-5,8-10,13,22H,6-7,11-12H2,1H3
InChIKeyIUWHHLJVHPUUIL-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.77
Rot. Bonds6

About [3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone

[3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 161445353) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is [3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID161445353
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name[3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(C2CNC2)cc1CCc1ccc(Cl)s1
InChIInChI=1S/C20H20ClN3O2S/c1-26-18-5-3-2-4-16(18)20(25)24-14(6-7-15-8-9-19(21)27-15)10-17(23-24)13-11-22-12-13/h2-5,8-10,13,22H,6-7,11-12H2,1H3
InChIKeyIUWHHLJVHPUUIL-UHFFFAOYSA-N
XLogP3.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate
CID 159913767
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-methylcyclohexyl)pyrazol-1-yl]-(2-methoxyphenyl)methanone;[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(3-methylpiperidin-3-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 158420528
tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid
CID 161085894
[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 152888843
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxolan-2-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 122508911
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone
CID 157050478
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-pyrrolidin-2-ylpyrazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 160950714
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 71543778
1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate
CID 161434112
tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate
CID 71544097
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one
CID 133081228
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
CID 157467976

Frequently Asked Questions

What is the IUPAC name of [3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone (CID 161445353) is [3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(C2CNC2)cc1CCc1ccc(Cl)s1.
What is the InChIKey of [3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is IUWHHLJVHPUUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-26-18-5-3-2-4-16(18)20(25)24-14(6-7-15-8-9-19(21)27-15)10-17(23-24)13-11-22-12-13/h2-5,8-10,13,22H,6-7,11-12H2,1H3.
What are the key properties of [3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone?
[3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 401.92 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 161445353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).