2-[2-[5-amino-4-(4-methoxyphenyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid

C21H18N4O3S — CID 1474412

IUPAC2-[2-[5-amino-4-(4-methoxyphenyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(-c2cnn(-c3nc(-c4ccccc4)c(CC(=O)O)s3)c2N)cc1
InChIInChI=1S/C21H18N4O3S/c1-28-15-9-7-13(8-10-15)16-12-23-25(20(16)22)21-24-19(14-5-3-2-4-6-14)17(29-21)11-18(26)27/h2-10,12H,11,22H2,1H3,(H,26,27)
InChIKeyOUVQWVWTGRDEAN-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.88
Rot. Bonds6

About 2-[2-[5-amino-4-(4-methoxyphenyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid

2-[2-[5-amino-4-(4-methoxyphenyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 1474412) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[2-[5-amino-4-(4-methoxyphenyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-amino-4-(4-methoxyphenyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
PubChem CID1474412
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name2-[2-[5-amino-4-(4-methoxyphenyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(-c2cnn(-c3nc(-c4ccccc4)c(CC(=O)O)s3)c2N)cc1
InChIInChI=1S/C21H18N4O3S/c1-28-15-9-7-13(8-10-15)16-12-23-25(20(16)22)21-24-19(14-5-3-2-4-6-14)17(29-21)11-18(26)27/h2-10,12H,11,22H2,1H3,(H,26,27)
InChIKeyOUVQWVWTGRDEAN-UHFFFAOYSA-N
XLogP3.88
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-amino-4-(4-methoxyphenyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[5-amino-4-(4-methoxyphenyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid (CID 1474412) is 2-[2-[5-amino-4-(4-methoxyphenyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-amino-4-(4-methoxyphenyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[5-amino-4-(4-methoxyphenyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid is COc1ccc(-c2cnn(-c3nc(-c4ccccc4)c(CC(=O)O)s3)c2N)cc1.
What is the InChIKey of 2-[2-[5-amino-4-(4-methoxyphenyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is OUVQWVWTGRDEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-28-15-9-7-13(8-10-15)16-12-23-25(20(16)22)21-24-19(14-5-3-2-4-6-14)17(29-21)11-18(26)27/h2-10,12H,11,22H2,1H3,(H,26,27).
What are the key properties of 2-[2-[5-amino-4-(4-methoxyphenyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[5-amino-4-(4-methoxyphenyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 406.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-amino-4-(4-methoxyphenyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 1474412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).