N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide

C15H17N5OS — CID 74238749

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)c1cc(C(=O)NCc2ccc3nsnc3c2)n(C)n1
InChIInChI=1S/C15H17N5OS/c1-9(2)12-7-14(20(3)17-12)15(21)16-8-10-4-5-11-13(6-10)19-22-18-11/h4-7,9H,8H2,1-3H3,(H,16,21)
InChIKeyISMPEMLICWLUOP-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.48
Rot. Bonds4

About N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide

N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 74238749) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID74238749
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)c1cc(C(=O)NCc2ccc3nsnc3c2)n(C)n1
InChIInChI=1S/C15H17N5OS/c1-9(2)12-7-14(20(3)17-12)15(21)16-8-10-4-5-11-13(6-10)19-22-18-11/h4-7,9H,8H2,1-3H3,(H,16,21)
InChIKeyISMPEMLICWLUOP-UHFFFAOYSA-N
XLogP2.48
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide (CID 74238749) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide is CC(C)c1cc(C(=O)NCc2ccc3nsnc3c2)n(C)n1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is ISMPEMLICWLUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-9(2)12-7-14(20(3)17-12)15(21)16-8-10-4-5-11-13(6-10)19-22-18-11/h4-7,9H,8H2,1-3H3,(H,16,21).
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 315.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 74238749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).