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

C25H20N4O2S — CID 18227506

IUPAC3-(4-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C25H20N4O2S/c1-16-8-13-21-22(14-16)32-25(26-21)27-24(30)20-15-29(18-6-4-3-5-7-18)28-23(20)17-9-11-19(31-2)12-10-17/h3-15H,1-2H3,(H,26,27,30)
InChIKeyXWTFJNXQYFOELQ-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.72
Rot. Bonds5

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

3-(4-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide (PubChem CID 18227506) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
PubChem CID18227506
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name3-(4-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C25H20N4O2S/c1-16-8-13-21-22(14-16)32-25(26-21)27-24(30)20-15-29(18-6-4-3-5-7-18)28-23(20)17-9-11-19(31-2)12-10-17/h3-15H,1-2H3,(H,26,27,30)
InChIKeyXWTFJNXQYFOELQ-UHFFFAOYSA-N
XLogP5.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1S,2S)-2-[3-(diethylaminomethyl)-4-methoxyphenyl]-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 72544389
3-(4-methoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 1068314
3-(4-isobutoxyphenyl)-1-phenyl-N-1,3-thiazol-2-yl-1H-pyrazole-4-carboxamide
CID 1287415
3-(3-methoxyphenyl)-1-phenyl-N-1,3-thiazol-2-yl-1H-pyrazole-4-carboxamide
CID 2201062
3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide
CID 2345621
4-(3,5-dimethylpyrazol-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 2354012
N-(1,3-benzothiazol-2-yl)-2-(4-oxochromeno[4,3-c]pyrazol-1-yl)acetamide
CID 3240598
N-(7-(N-ethylacetamido)-4-methoxybenzo[d]thiazol-2-yl)-4-(1H-pyrazol-1-yl)benzamide
CID 49797749
trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 72544619
trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 72544839
trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 72545063
2-(4-methoxyphenyl)-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 76320747

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide (CID 18227506) is 3-(4-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is XWTFJNXQYFOELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-16-8-13-21-22(14-16)32-25(26-21)27-24(30)20-15-29(18-6-4-3-5-7-18)28-23(20)17-9-11-19(31-2)12-10-17/h3-15H,1-2H3,(H,26,27,30).
What are the key properties of 3-(4-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide?
3-(4-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 18227506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).