N-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide

C19H17N3OS — CID 24503448

IUPACN-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(NC1CCSc2ccccc21)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H17N3OS/c23-19(17-12-16(21-22-17)13-6-2-1-3-7-13)20-15-10-11-24-18-9-5-4-8-14(15)18/h1-9,12,15H,10-11H2,(H,20,23)(H,21,22)
InChIKeyVBOUCALTKQKVCJ-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.04
Rot. Bonds3

About N-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide

N-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 24503448) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID24503448
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC NameN-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(NC1CCSc2ccccc21)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H17N3OS/c23-19(17-12-16(21-22-17)13-6-2-1-3-7-13)20-15-10-11-24-18-9-5-4-8-14(15)18/h1-9,12,15H,10-11H2,(H,20,23)(H,21,22)
InChIKeyVBOUCALTKQKVCJ-UHFFFAOYSA-N
XLogP4.04
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide (CID 24503448) is N-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide is O=C(NC1CCSc2ccccc21)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is VBOUCALTKQKVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c23-19(17-12-16(21-22-17)13-6-2-1-3-7-13)20-15-10-11-24-18-9-5-4-8-14(15)18/h1-9,12,15H,10-11H2,(H,20,23)(H,21,22).
What are the key properties of N-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide?
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 335.43 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 24503448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).