2-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[[1-[(3-ethoxyphenyl)methyl]pyrazol-3-yl]methyl]-1,3,4-thiadiazole

C22H26N6OS — CID 159092172

IUPAC2-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[[1-[(3-ethoxyphenyl)methyl]pyrazol-3-yl]methyl]-1,3,4-thiadiazole
SMILESCCOc1cccc(Cn2ccc(Cc3nnc(C(C)n4nc(C)cc4C)s3)n2)c1
InChIInChI=1S/C22H26N6OS/c1-5-29-20-8-6-7-18(12-20)14-27-10-9-19(26-27)13-21-23-24-22(30-21)17(4)28-16(3)11-15(2)25-28/h6-12,17H,5,13-14H2,1-4H3
InChIKeyKCEXWLGMAJEWFQ-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.20
Rot. Bonds8

About 2-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[[1-[(3-ethoxyphenyl)methyl]pyrazol-3-yl]methyl]-1,3,4-thiadiazole

2-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[[1-[(3-ethoxyphenyl)methyl]pyrazol-3-yl]methyl]-1,3,4-thiadiazole (PubChem CID 159092172) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[[1-[(3-ethoxyphenyl)methyl]pyrazol-3-yl]methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[[1-[(3-ethoxyphenyl)methyl]pyrazol-3-yl]methyl]-1,3,4-thiadiazole
PubChem CID159092172
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name2-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[[1-[(3-ethoxyphenyl)methyl]pyrazol-3-yl]methyl]-1,3,4-thiadiazole
SMILESCCOc1cccc(Cn2ccc(Cc3nnc(C(C)n4nc(C)cc4C)s3)n2)c1
InChIInChI=1S/C22H26N6OS/c1-5-29-20-8-6-7-18(12-20)14-27-10-9-19(26-27)13-21-23-24-22(30-21)17(4)28-16(3)11-15(2)25-28/h6-12,17H,5,13-14H2,1-4H3
InChIKeyKCEXWLGMAJEWFQ-UHFFFAOYSA-N
XLogP4.20
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[[1-[(3-ethoxyphenyl)methyl]pyrazol-3-yl]methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[[1-[(3-ethoxyphenyl)methyl]pyrazol-3-yl]methyl]-1,3,4-thiadiazole (CID 159092172) is 2-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[[1-[(3-ethoxyphenyl)methyl]pyrazol-3-yl]methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[[1-[(3-ethoxyphenyl)methyl]pyrazol-3-yl]methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[[1-[(3-ethoxyphenyl)methyl]pyrazol-3-yl]methyl]-1,3,4-thiadiazole is CCOc1cccc(Cn2ccc(Cc3nnc(C(C)n4nc(C)cc4C)s3)n2)c1.
What is the InChIKey of 2-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[[1-[(3-ethoxyphenyl)methyl]pyrazol-3-yl]methyl]-1,3,4-thiadiazole?
The InChIKey is KCEXWLGMAJEWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-5-29-20-8-6-7-18(12-20)14-27-10-9-19(26-27)13-21-23-24-22(30-21)17(4)28-16(3)11-15(2)25-28/h6-12,17H,5,13-14H2,1-4H3.
What are the key properties of 2-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[[1-[(3-ethoxyphenyl)methyl]pyrazol-3-yl]methyl]-1,3,4-thiadiazole?
2-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[[1-[(3-ethoxyphenyl)methyl]pyrazol-3-yl]methyl]-1,3,4-thiadiazole has a molecular weight of 422.56 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[[1-[(3-ethoxyphenyl)methyl]pyrazol-3-yl]methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 159092172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).