N-(1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide

C16H13N5OS — CID 51054043

IUPACN-(1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)Nc2nc3ccccc3s2)c1-n1cccc1
InChIInChI=1S/C16H13N5OS/c1-20-15(21-8-4-5-9-21)11(10-17-20)14(22)19-16-18-12-6-2-3-7-13(12)23-16/h2-10H,1H3,(H,18,19,22)
InChIKeyOVPLLCPVVVKMLW-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.07
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide

N-(1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 51054043) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID51054043
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)Nc2nc3ccccc3s2)c1-n1cccc1
InChIInChI=1S/C16H13N5OS/c1-20-15(21-8-4-5-9-21)11(10-17-20)14(22)19-16-18-12-6-2-3-7-13(12)23-16/h2-10H,1H3,(H,18,19,22)
InChIKeyOVPLLCPVVVKMLW-UHFFFAOYSA-N
XLogP3.07
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide
CID 60582528
N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 51052754
N-(1,3-benzothiazol-2-yl)-1-methylpyrrole-2-carboxamide
CID 110467037
N-(1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide
CID 35294982
N-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrazole-3-carboxamide
CID 16952689
1-methyl-N-(1-methylpyrazol-3-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38105120
5-amino-N-(1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide
CID 45482651
2-amino-N-(1,3-benzothiazol-2-yl)benzamide
CID 828314
N-(1,3-benzothiazol-2-yl)-1-methylindole-2-carboxamide
CID 52694546
N-(1,3-benzothiazol-2-yl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121025247
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N-(1,3-benzothiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 37019957

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 51054043) is N-(1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide is Cn1ncc(C(=O)Nc2nc3ccccc3s2)c1-n1cccc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is OVPLLCPVVVKMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c1-20-15(21-8-4-5-9-21)11(10-17-20)14(22)19-16-18-12-6-2-3-7-13(12)23-16/h2-10H,1H3,(H,18,19,22).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 323.38 g/mol, XLogP of 3.07, 3 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)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 51054043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).