N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

C25H20N4O3S — CID 155522950

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C25H20N4O3S/c1-31-18-10-8-16(9-11-18)23-20(15-29(28-23)17-6-4-3-5-7-17)24(30)27-25-26-21-13-12-19(32-2)14-22(21)33-25/h3-15H,1-2H3,(H,26,27,30)
InChIKeyAEALTSKEFAKWGA-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.42
Rot. Bonds6

About N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 155522950) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID155522950
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C25H20N4O3S/c1-31-18-10-8-16(9-11-18)23-20(15-29(28-23)17-6-4-3-5-7-17)24(30)27-25-26-21-13-12-19(32-2)14-22(21)33-25/h3-15H,1-2H3,(H,26,27,30)
InChIKeyAEALTSKEFAKWGA-UHFFFAOYSA-N
XLogP5.42
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 155522950) is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is AEALTSKEFAKWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-31-18-10-8-16(9-11-18)23-20(15-29(28-23)17-6-4-3-5-7-17)24(30)27-25-26-21-13-12-19(32-2)14-22(21)33-25/h3-15H,1-2H3,(H,26,27,30).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 155522950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).