4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole

C22H22ClN3O3S — CID 41087916

IUPAC4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESCOc1cc([C@H]2CC(C)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc(OC)c1OC
InChIInChI=1S/C22H22ClN3O3S/c1-13-9-18(15-10-19(27-2)21(29-4)20(11-15)28-3)26(25-13)22-24-17(12-30-22)14-5-7-16(23)8-6-14/h5-8,10-12,18H,9H2,1-4H3/t18-/m1/s1
InChIKeyHECRMLFDXMYQGX-GOSISDBHSA-N
MW443.96 g/mol
LogP5.82
Rot. Bonds6

About 4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole

4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole (PubChem CID 41087916) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
PubChem CID41087916
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESCOc1cc([C@H]2CC(C)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc(OC)c1OC
InChIInChI=1S/C22H22ClN3O3S/c1-13-9-18(15-10-19(27-2)21(29-4)20(11-15)28-3)26(25-13)22-24-17(12-30-22)14-5-7-16(23)8-6-14/h5-8,10-12,18H,9H2,1-4H3/t18-/m1/s1
InChIKeyHECRMLFDXMYQGX-GOSISDBHSA-N
XLogP5.82
TPSA56.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.96
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The IUPAC name of 4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole (CID 41087916) is 4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole is COc1cc([C@H]2CC(C)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc(OC)c1OC.
What is the InChIKey of 4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The InChIKey is HECRMLFDXMYQGX-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-13-9-18(15-10-19(27-2)21(29-4)20(11-15)28-3)26(25-13)22-24-17(12-30-22)14-5-7-16(23)8-6-14/h5-8,10-12,18H,9H2,1-4H3/t18-/m1/s1.
What are the key properties of 4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole has a molecular weight of 443.96 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 41087916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).