[4-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]phenyl] thiocyanate

C21H15N5OS — CID 108788981

IUPAC[4-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]phenyl] thiocyanate
SMILESCc1c(C(=O)Nc2ccc(SC#N)cc2)cnn1-c1ccc2ccccc2n1
InChIInChI=1S/C21H15N5OS/c1-14-18(21(27)24-16-7-9-17(10-8-16)28-13-22)12-23-26(14)20-11-6-15-4-2-3-5-19(15)25-20/h2-12H,1H3,(H,24,27)
InChIKeyHVWXUPIIIBZTHU-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.55
Rot. Bonds4

About [4-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]phenyl] thiocyanate

[4-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]phenyl] thiocyanate (PubChem CID 108788981) has the molecular formula C21H15N5OS and a molecular weight of 385.45 g/mol. Its IUPAC name is [4-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]phenyl] thiocyanate
PubChem CID108788981
Molecular FormulaC21H15N5OS
Molecular Weight385.45 g/mol
Exact Mass385.10
IUPAC Name[4-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]phenyl] thiocyanate
SMILESCc1c(C(=O)Nc2ccc(SC#N)cc2)cnn1-c1ccc2ccccc2n1
InChIInChI=1S/C21H15N5OS/c1-14-18(21(27)24-16-7-9-17(10-8-16)28-13-22)12-23-26(14)20-11-6-15-4-2-3-5-19(15)25-20/h2-12H,1H3,(H,24,27)
InChIKeyHVWXUPIIIBZTHU-UHFFFAOYSA-N
XLogP4.55
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide
CID 108801834
N-(4-carbamoylphenyl)-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide
CID 108789021
5-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-quinolin-2-ylpyrazole-4-carboxamide
CID 108810824
N-(3-chloro-4-methylphenyl)-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide
CID 108788844
N-(3-chlorophenyl)-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide
CID 108801833
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide
CID 108789018
N-[4-(cyclohexylsulfamoyl)phenyl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide
CID 108801855
N-(2-aminoethyl)-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide
CID 108788938
5-methyl-1-quinolin-2-yl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 108789024
N-(5-chloro-2-methylphenyl)-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide
CID 108788906
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide
CID 108801856
N-(2-hydroxypropyl)-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide
CID 108789019

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]phenyl] thiocyanate?
The IUPAC name of [4-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]phenyl] thiocyanate (CID 108788981) is [4-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]phenyl] thiocyanate?
The canonical SMILES for [4-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]phenyl] thiocyanate is Cc1c(C(=O)Nc2ccc(SC#N)cc2)cnn1-c1ccc2ccccc2n1.
What is the InChIKey of [4-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]phenyl] thiocyanate?
The InChIKey is HVWXUPIIIBZTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS/c1-14-18(21(27)24-16-7-9-17(10-8-16)28-13-22)12-23-26(14)20-11-6-15-4-2-3-5-19(15)25-20/h2-12H,1H3,(H,24,27).
What are the key properties of [4-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]phenyl] thiocyanate?
[4-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]phenyl] thiocyanate has a molecular weight of 385.45 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]phenyl] thiocyanate is sourced from PubChem (CID 108788981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).