[3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone

C17H18N4OS — CID 2745253

IUPAC[3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2nc(C)c(Sc3nccn3C)c2C)cc1
InChIInChI=1S/C17H18N4OS/c1-11-5-7-14(8-6-11)16(22)21-13(3)15(12(2)19-21)23-17-18-9-10-20(17)4/h5-10H,1-4H3
InChIKeyNRFBCIKIDCDANK-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.38
Rot. Bonds3

About [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone

[3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone (PubChem CID 2745253) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone
PubChem CID2745253
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name[3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2nc(C)c(Sc3nccn3C)c2C)cc1
InChIInChI=1S/C17H18N4OS/c1-11-5-7-14(8-6-11)16(22)21-13(3)15(12(2)19-21)23-17-18-9-10-20(17)4/h5-10H,1-4H3
InChIKeyNRFBCIKIDCDANK-UHFFFAOYSA-N
XLogP3.38
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-Methylpiperazin-1-yl)-[4-(5-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)phenyl]methanone
CID 169909673
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)benzamide
CID 171357815
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 49078918
[4-(Imidazol-1-ylmethyl)phenyl]-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 53559149
(3-Imidazol-1-ylpiperidin-1-yl)-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 53592857
(3-Imidazol-1-ylpiperidin-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone
CID 53615289
4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]benzamide
CID 70776438
[3-(Imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone
CID 97405311
[3-(Imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-propylphenyl)methanone
CID 97405319
[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-[4-(2-methylpyrazol-3-yl)phenyl]methanone
CID 177370995
(4-Chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone
CID 2745240
N-cyclopropyl-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide
CID 48988900

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone (CID 2745253) is [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)n2nc(C)c(Sc3nccn3C)c2C)cc1.
What is the InChIKey of [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone?
The InChIKey is NRFBCIKIDCDANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-11-5-7-14(8-6-11)16(22)21-13(3)15(12(2)19-21)23-17-18-9-10-20(17)4/h5-10H,1-4H3.
What are the key properties of [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone?
[3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone has a molecular weight of 326.43 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyrazol-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 2745253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).