N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide

C20H21N3OS — CID 52694433

IUPACN-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)c3cc(C)nn3C)cc2)c1
InChIInChI=1S/C20H21N3OS/c1-13-5-6-14(2)19(11-13)25-17-9-7-16(8-10-17)21-20(24)18-12-15(3)22-23(18)4/h5-12H,1-4H3,(H,21,24)
InChIKeyYQUVDHODVQBWPO-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.75
Rot. Bonds4

About N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide

N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 52694433) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID52694433
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC NameN-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)c3cc(C)nn3C)cc2)c1
InChIInChI=1S/C20H21N3OS/c1-13-5-6-14(2)19(11-13)25-17-9-7-16(8-10-17)21-20(24)18-12-15(3)22-23(18)4/h5-12H,1-4H3,(H,21,24)
InChIKeyYQUVDHODVQBWPO-UHFFFAOYSA-N
XLogP4.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-1,3-diphenylpyrazole-5-carboxamide
CID 2650045
N-(3,4-dimethylphenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685886
N-(4-tert-butylphenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685894
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]cyclopropanecarboxamide
CID 7925847
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide
CID 7925842
4-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzenesulfonyl chloride
CID 66128613
N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 114310907
N-(6-fluoro-3-pyridinyl)-2,5-dimethylpyrazole-3-carboxamide
CID 103789986
1-methyl-3-N,5-N-bis(4-methylphenyl)pyrazole-3,5-dicarboxamide
CID 679026
N-[4-(cyclopropylcarbamoyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024230
N-[4-(difluoromethoxy)-3-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87026065
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7757122

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide (CID 52694433) is N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1ccc(C)c(Sc2ccc(NC(=O)c3cc(C)nn3C)cc2)c1.
What is the InChIKey of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is YQUVDHODVQBWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-13-5-6-14(2)19(11-13)25-17-9-7-16(8-10-17)21-20(24)18-12-15(3)22-23(18)4/h5-12H,1-4H3,(H,21,24).
What are the key properties of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 351.48 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 52694433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).