N-(1,2-benzothiazol-3-ylmethyl)-2-propan-2-ylpyrazole-3-carboxamide

C15H16N4OS — CID 126833970

IUPACN-(1,2-benzothiazol-3-ylmethyl)-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)NCc1nsc2ccccc12
InChIInChI=1S/C15H16N4OS/c1-10(2)19-13(7-8-17-19)15(20)16-9-12-11-5-3-4-6-14(11)21-18-12/h3-8,10H,9H2,1-2H3,(H,16,20)
InChIKeyPRKRLBCRGCJHBU-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.00
Rot. Bonds4

About N-(1,2-benzothiazol-3-ylmethyl)-2-propan-2-ylpyrazole-3-carboxamide

N-(1,2-benzothiazol-3-ylmethyl)-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 126833970) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is N-(1,2-benzothiazol-3-ylmethyl)-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,2-benzothiazol-3-ylmethyl)-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID126833970
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC NameN-(1,2-benzothiazol-3-ylmethyl)-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)NCc1nsc2ccccc12
InChIInChI=1S/C15H16N4OS/c1-10(2)19-13(7-8-17-19)15(20)16-9-12-11-5-3-4-6-14(11)21-18-12/h3-8,10H,9H2,1-2H3,(H,16,20)
InChIKeyPRKRLBCRGCJHBU-UHFFFAOYSA-N
XLogP3.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzothiazol-3-ylmethyl)-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-(1,2-benzothiazol-3-ylmethyl)-2-propan-2-ylpyrazole-3-carboxamide (CID 126833970) is N-(1,2-benzothiazol-3-ylmethyl)-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1,2-benzothiazol-3-ylmethyl)-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-(1,2-benzothiazol-3-ylmethyl)-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)NCc1nsc2ccccc12.
What is the InChIKey of N-(1,2-benzothiazol-3-ylmethyl)-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is PRKRLBCRGCJHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-10(2)19-13(7-8-17-19)15(20)16-9-12-11-5-3-4-6-14(11)21-18-12/h3-8,10H,9H2,1-2H3,(H,16,20).
What are the key properties of N-(1,2-benzothiazol-3-ylmethyl)-2-propan-2-ylpyrazole-3-carboxamide?
N-(1,2-benzothiazol-3-ylmethyl)-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 300.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzothiazol-3-ylmethyl)-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 126833970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).