N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide

C16H12FN5OS2 — CID 47856418

IUPACN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide
SMILESCc1nc(NC(=O)c2ccn(-c3cccc(F)c3)n2)sc1SCC#N
InChIInChI=1S/C16H12FN5OS2/c1-10-15(24-8-6-18)25-16(19-10)20-14(23)13-5-7-22(21-13)12-4-2-3-11(17)9-12/h2-5,7,9H,8H2,1H3,(H,19,20,23)
InChIKeyJUIPMEAVHKLEDQ-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.64
Rot. Bonds5

About N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide

N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 47856418) has the molecular formula C16H12FN5OS2 and a molecular weight of 373.44 g/mol. Its IUPAC name is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide
PubChem CID47856418
Molecular FormulaC16H12FN5OS2
Molecular Weight373.44 g/mol
Exact Mass373.05
IUPAC NameN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide
SMILESCc1nc(NC(=O)c2ccn(-c3cccc(F)c3)n2)sc1SCC#N
InChIInChI=1S/C16H12FN5OS2/c1-10-15(24-8-6-18)25-16(19-10)20-14(23)13-5-7-22(21-13)12-4-2-3-11(17)9-12/h2-5,7,9H,8H2,1H3,(H,19,20,23)
InChIKeyJUIPMEAVHKLEDQ-UHFFFAOYSA-N
XLogP3.64
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112834178
5-chloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 47047713
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide
CID 60517848
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38485431
N-(1-benzothiophen-7-yl)-1-(3-fluorophenyl)pyrazole-3-carboxamide
CID 154857565
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide
CID 51132936
1-(3-fluorophenyl)-N-[4-(phenylcarbamoylamino)phenyl]pyrazole-3-carboxamide
CID 47882488
1-(3-fluorophenyl)-N-(4-hydroxy-2,2-dimethylpentyl)pyrazole-3-carboxamide
CID 111480306
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55788251
2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 78887150
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 55787994
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55846875

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide (CID 47856418) is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide is Cc1nc(NC(=O)c2ccn(-c3cccc(F)c3)n2)sc1SCC#N.
What is the InChIKey of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is JUIPMEAVHKLEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5OS2/c1-10-15(24-8-6-18)25-16(19-10)20-14(23)13-5-7-22(21-13)12-4-2-3-11(17)9-12/h2-5,7,9H,8H2,1H3,(H,19,20,23).
What are the key properties of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide?
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 373.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 47856418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).