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

C24H18N4O2S — CID 155560353

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H18N4O2S/c1-30-18-13-11-16(12-14-18)22-19(15-28(27-22)17-7-3-2-4-8-17)23(29)26-24-25-20-9-5-6-10-21(20)31-24/h2-15H,1H3,(H,25,26,29)
InChIKeyGTYNRXNKGRRCHY-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.41
Rot. Bonds5

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

N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 155560353) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID155560353
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H18N4O2S/c1-30-18-13-11-16(12-14-18)22-19(15-28(27-22)17-7-3-2-4-8-17)23(29)26-24-25-20-9-5-6-10-21(20)31-24/h2-15H,1H3,(H,25,26,29)
InChIKeyGTYNRXNKGRRCHY-UHFFFAOYSA-N
XLogP5.41
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 155560353) is N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is GTYNRXNKGRRCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c1-30-18-13-11-16(12-14-18)22-19(15-28(27-22)17-7-3-2-4-8-17)23(29)26-24-25-20-9-5-6-10-21(20)31-24/h2-15H,1H3,(H,25,26,29).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 155560353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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