1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(methylaminosulfanyl)phenyl]urea;molecular oxygen

C21H20N6O3S — CID 159766319

IUPAC1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(methylaminosulfanyl)phenyl]urea;molecular oxygen
SMILESCNSc1ccc(NC(=O)Nc2cc(-c3ccc4ccncc4c3)n(C)n2)cc1.O=O
InChIInChI=1S/C21H20N6OS.O2/c1-22-29-18-7-5-17(6-8-18)24-21(28)25-20-12-19(27(2)26-20)15-4-3-14-9-10-23-13-16(14)11-15;1-2/h3-13,22H,1-2H3,(H2,24,25,26,28);
InChIKeyNFNWNFQMWAVGQU-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.57
Rot. Bonds5

About 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(methylaminosulfanyl)phenyl]urea;molecular oxygen

1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(methylaminosulfanyl)phenyl]urea;molecular oxygen (PubChem CID 159766319) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(methylaminosulfanyl)phenyl]urea;molecular oxygen.

Molecular Properties

Compound Name1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(methylaminosulfanyl)phenyl]urea;molecular oxygen
PubChem CID159766319
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(methylaminosulfanyl)phenyl]urea;molecular oxygen
SMILESCNSc1ccc(NC(=O)Nc2cc(-c3ccc4ccncc4c3)n(C)n2)cc1.O=O
InChIInChI=1S/C21H20N6OS.O2/c1-22-29-18-7-5-17(6-8-18)24-21(28)25-20-12-19(27(2)26-20)15-4-3-14-9-10-23-13-16(14)11-15;1-2/h3-13,22H,1-2H3,(H2,24,25,26,28);
InChIKeyNFNWNFQMWAVGQU-UHFFFAOYSA-N
XLogP4.57
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130386739
1-(3-isoquinolin-7-yl-4-methylphenyl)-3-phenylurea
CID 50995965
1-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-(1H-pyrazol-4-yl)urea
CID 166293798
1-(4-bromo-3-methylphenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813156
3-[(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)amino]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]cyclobut-3-ene-1,2-dione
CID 130386627
1-(3,5-dimethylphenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813110
1-(3-chlorophenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108812972
1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
CID 130395182
S-isoquinolin-7-yl ethanethioate
CID 86187057
4-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]benzoic acid
CID 108813242
(2R)-2-amino-N-isoquinolin-7-ylpropanamide
CID 143835727
1-(2,6-dichlorophenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813139

Frequently Asked Questions

What is the IUPAC name of 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(methylaminosulfanyl)phenyl]urea;molecular oxygen?
The IUPAC name of 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(methylaminosulfanyl)phenyl]urea;molecular oxygen (CID 159766319) is 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(methylaminosulfanyl)phenyl]urea;molecular oxygen.
What is the SMILES notation for 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(methylaminosulfanyl)phenyl]urea;molecular oxygen?
The canonical SMILES for 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(methylaminosulfanyl)phenyl]urea;molecular oxygen is CNSc1ccc(NC(=O)Nc2cc(-c3ccc4ccncc4c3)n(C)n2)cc1.O=O.
What is the InChIKey of 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(methylaminosulfanyl)phenyl]urea;molecular oxygen?
The InChIKey is NFNWNFQMWAVGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS.O2/c1-22-29-18-7-5-17(6-8-18)24-21(28)25-20-12-19(27(2)26-20)15-4-3-14-9-10-23-13-16(14)11-15;1-2/h3-13,22H,1-2H3,(H2,24,25,26,28);.
What are the key properties of 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(methylaminosulfanyl)phenyl]urea;molecular oxygen?
1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(methylaminosulfanyl)phenyl]urea;molecular oxygen has a molecular weight of 436.50 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(methylaminosulfanyl)phenyl]urea;molecular oxygen is sourced from PubChem (CID 159766319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).