8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C20H18ClN3OS — CID 53000419

IUPAC8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCc2ccccc2)c2c1-c1cc(Cl)ccc1SC2
InChIInChI=1S/C20H18ClN3OS/c1-24-19-15-11-14(21)7-8-17(15)26-12-16(19)18(23-24)20(25)22-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,22,25)
InChIKeyAGLKJUPERNZTEW-UHFFFAOYSA-N
MW383.90 g/mol
LogP4.32
Rot. Bonds4

About 8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 53000419) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is 8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID53000419
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCc2ccccc2)c2c1-c1cc(Cl)ccc1SC2
InChIInChI=1S/C20H18ClN3OS/c1-24-19-15-11-14(21)7-8-17(15)26-12-16(19)18(23-24)20(25)22-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,22,25)
InChIKeyAGLKJUPERNZTEW-UHFFFAOYSA-N
XLogP4.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 53000395
8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 53000429
8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 53000456
1-methyl-N-(3-morpholin-4-ylpropyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517044
N-cycloheptyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517052
N,N-diethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517068
N-(2,5-dimethylphenyl)-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517102
2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide
CID 21268456
1-methyl-N-(2-thiophen-3-ylethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 22517004
4,5-bis(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide
CID 59363153
N-(2,4-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517030
N-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517099

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 53000419) is 8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is Cn1nc(C(=O)NCCc2ccccc2)c2c1-c1cc(Cl)ccc1SC2.
What is the InChIKey of 8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is AGLKJUPERNZTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-24-19-15-11-14(21)7-8-17(15)26-12-16(19)18(23-24)20(25)22-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,22,25).
What are the key properties of 8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 383.90 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 53000419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).