8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C20H18ClN3O3S — CID 53000429

IUPAC8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2nn(C)c3c2CSc2ccc(Cl)cc2-3)cc(OC)c1
InChIInChI=1S/C20H18ClN3O3S/c1-24-19-15-6-11(21)4-5-17(15)28-10-16(19)18(23-24)20(25)22-12-7-13(26-2)9-14(8-12)27-3/h4-9H,10H2,1-3H3,(H,22,25)
InChIKeyGCPWJFRZMJMSDM-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.62
Rot. Bonds4

About 8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 53000429) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID53000429
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2nn(C)c3c2CSc2ccc(Cl)cc2-3)cc(OC)c1
InChIInChI=1S/C20H18ClN3O3S/c1-24-19-15-6-11(21)4-5-17(15)28-10-16(19)18(23-24)20(25)22-12-7-13(26-2)9-14(8-12)27-3/h4-9H,10H2,1-3H3,(H,22,25)
InChIKeyGCPWJFRZMJMSDM-UHFFFAOYSA-N
XLogP4.62
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 53000419
N-(2,4-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517030
1,8-dimethyl-N-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 20964655
N-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 46271902
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 39335358
4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid
CID 39378283
1-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 5080990
3,6-dichloro-N-(3,5-dimethoxyphenyl)pyridine-2-carboxamide
CID 26408797
N-(2-fluorophenyl)-N,1,8-trimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 20964643
3,4,5,6-tetrachloro-N-(3,5-dimethoxyphenyl)pyridine-2-carboxamide
CID 18281458
N-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16591333
5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide
CID 7385969

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 53000429) is 8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is COc1cc(NC(=O)c2nn(C)c3c2CSc2ccc(Cl)cc2-3)cc(OC)c1.
What is the InChIKey of 8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is GCPWJFRZMJMSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-24-19-15-6-11(21)4-5-17(15)28-10-16(19)18(23-24)20(25)22-12-7-13(26-2)9-14(8-12)27-3/h4-9H,10H2,1-3H3,(H,22,25).
What are the key properties of 8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 415.90 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 53000429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).