N-butyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide

C15H20N4OS — CID 90113206

IUPACN-butyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide
SMILESCCCCNC(=O)c1cn[nH]c1-c1nc2c(s1)CCCC2
InChIInChI=1S/C15H20N4OS/c1-2-3-8-16-14(20)10-9-17-19-13(10)15-18-11-6-4-5-7-12(11)21-15/h9H,2-8H2,1H3,(H,16,20)(H,17,19)
InChIKeySCMLQBYLPLLSSE-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.94
Rot. Bonds5

About N-butyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide

N-butyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide (PubChem CID 90113206) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is N-butyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide
PubChem CID90113206
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC NameN-butyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide
SMILESCCCCNC(=O)c1cn[nH]c1-c1nc2c(s1)CCCC2
InChIInChI=1S/C15H20N4OS/c1-2-3-8-16-14(20)10-9-17-19-13(10)15-18-11-6-4-5-7-12(11)21-15/h9H,2-8H2,1H3,(H,16,20)(H,17,19)
InChIKeySCMLQBYLPLLSSE-UHFFFAOYSA-N
XLogP2.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-butyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide (CID 90113206) is N-butyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-butyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-butyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide is CCCCNC(=O)c1cn[nH]c1-c1nc2c(s1)CCCC2.
What is the InChIKey of N-butyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is SCMLQBYLPLLSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-2-3-8-16-14(20)10-9-17-19-13(10)15-18-11-6-4-5-7-12(11)21-15/h9H,2-8H2,1H3,(H,16,20)(H,17,19).
What are the key properties of N-butyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide?
N-butyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide has a molecular weight of 304.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 90113206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).