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

C22H23N3OS — CID 22517102

IUPACN-(2,5-dimethylphenyl)-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCCN(C(=O)c1nn(C)c2c1CSc1ccccc1-2)c1cc(C)ccc1C
InChIInChI=1S/C22H23N3OS/c1-5-25(18-12-14(2)10-11-15(18)3)22(26)20-17-13-27-19-9-7-6-8-16(19)21(17)24(4)23-20/h6-12H,5,13H2,1-4H3
InChIKeyGGERAZLUKLPWQQ-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.98
Rot. Bonds3

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

N-(2,5-dimethylphenyl)-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22517102) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22517102
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC NameN-(2,5-dimethylphenyl)-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCCN(C(=O)c1nn(C)c2c1CSc1ccccc1-2)c1cc(C)ccc1C
InChIInChI=1S/C22H23N3OS/c1-5-25(18-12-14(2)10-11-15(18)3)22(26)20-17-13-27-19-9-7-6-8-16(19)21(17)24(4)23-20/h6-12H,5,13H2,1-4H3
InChIKeyGGERAZLUKLPWQQ-UHFFFAOYSA-N
XLogP4.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.98
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-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22517102) is N-(2,5-dimethylphenyl)-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is CCN(C(=O)c1nn(C)c2c1CSc1ccccc1-2)c1cc(C)ccc1C.
What is the InChIKey of N-(2,5-dimethylphenyl)-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is GGERAZLUKLPWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-5-25(18-12-14(2)10-11-15(18)3)22(26)20-17-13-27-19-9-7-6-8-16(19)21(17)24(4)23-20/h6-12H,5,13H2,1-4H3.
What are the key properties of N-(2,5-dimethylphenyl)-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-(2,5-dimethylphenyl)-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 4.98, 3 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-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22517102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).