N-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C21H21N3OS — CID 22517099

IUPACN-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCc1ccc(C)c(N(C)C(=O)c2nn(C)c3c2CSc2ccccc2-3)c1
InChIInChI=1S/C21H21N3OS/c1-13-9-10-14(2)17(11-13)23(3)21(25)19-16-12-26-18-8-6-5-7-15(18)20(16)24(4)22-19/h5-11H,12H2,1-4H3
InChIKeyGLHISWIHURNKMK-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.59
Rot. Bonds2

About N-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

N-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22517099) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22517099
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC NameN-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCc1ccc(C)c(N(C)C(=O)c2nn(C)c3c2CSc2ccccc2-3)c1
InChIInChI=1S/C21H21N3OS/c1-13-9-10-14(2)17(11-13)23(3)21(25)19-16-12-26-18-8-6-5-7-15(18)20(16)24(4)22-19/h5-11H,12H2,1-4H3
InChIKeyGLHISWIHURNKMK-UHFFFAOYSA-N
XLogP4.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22517099) is N-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is Cc1ccc(C)c(N(C)C(=O)c2nn(C)c3c2CSc2ccccc2-3)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is GLHISWIHURNKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-13-9-10-14(2)17(11-13)23(3)21(25)19-16-12-26-18-8-6-5-7-15(18)20(16)24(4)22-19/h5-11H,12H2,1-4H3.
What are the key properties of N-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 363.49 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22517099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).