1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)pyrazol-5-amine

C22H22N4O3S — CID 6917195

IUPAC1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)pyrazol-5-amine
SMILESCOc1cc(-c2cc(N)n(-c3nc(-c4ccc(C)cc4)cs3)n2)cc(OC)c1OC
InChIInChI=1S/C22H22N4O3S/c1-13-5-7-14(8-6-13)17-12-30-22(24-17)26-20(23)11-16(25-26)15-9-18(27-2)21(29-4)19(10-15)28-3/h5-12H,23H2,1-4H3
InChIKeyWQARCJCKLIUDIT-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.58
Rot. Bonds6

About 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)pyrazol-5-amine

1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)pyrazol-5-amine (PubChem CID 6917195) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)pyrazol-5-amine
PubChem CID6917195
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)pyrazol-5-amine
SMILESCOc1cc(-c2cc(N)n(-c3nc(-c4ccc(C)cc4)cs3)n2)cc(OC)c1OC
InChIInChI=1S/C22H22N4O3S/c1-13-5-7-14(8-6-13)17-12-30-22(24-17)26-20(23)11-16(25-26)15-9-18(27-2)21(29-4)19(10-15)28-3/h5-12H,23H2,1-4H3
InChIKeyWQARCJCKLIUDIT-UHFFFAOYSA-N
XLogP4.58
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)pyrazol-5-amine?
The IUPAC name of 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)pyrazol-5-amine (CID 6917195) is 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)pyrazol-5-amine.
What is the SMILES notation for 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)pyrazol-5-amine?
The canonical SMILES for 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)pyrazol-5-amine is COc1cc(-c2cc(N)n(-c3nc(-c4ccc(C)cc4)cs3)n2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)pyrazol-5-amine?
The InChIKey is WQARCJCKLIUDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13-5-7-14(8-6-13)17-12-30-22(24-17)26-20(23)11-16(25-26)15-9-18(27-2)21(29-4)19(10-15)28-3/h5-12H,23H2,1-4H3.
What are the key properties of 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)pyrazol-5-amine?
1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)pyrazol-5-amine has a molecular weight of 422.51 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)pyrazol-5-amine is sourced from PubChem (CID 6917195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).