4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole

C17H21N5O2S — CID 167749318

IUPAC4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole
SMILESCc1nn(C)cc1-c1cn(Cc2ccc(S(=O)(=O)C(C)C)cc2)nn1
InChIInChI=1S/C17H21N5O2S/c1-12(2)25(23,24)15-7-5-14(6-8-15)9-22-11-17(18-20-22)16-10-21(4)19-13(16)3/h5-8,10-12H,9H2,1-4H3
InChIKeyRUFRVRGTHRQHCA-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.22
Rot. Bonds5

About 4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole

4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole (PubChem CID 167749318) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole.

Molecular Properties

Compound Name4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole
PubChem CID167749318
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole
SMILESCc1nn(C)cc1-c1cn(Cc2ccc(S(=O)(=O)C(C)C)cc2)nn1
InChIInChI=1S/C17H21N5O2S/c1-12(2)25(23,24)15-7-5-14(6-8-15)9-22-11-17(18-20-22)16-10-21(4)19-13(16)3/h5-8,10-12H,9H2,1-4H3
InChIKeyRUFRVRGTHRQHCA-UHFFFAOYSA-N
XLogP2.22
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-1H-pyrazole-4-sulfonamide
CID 6469799
3-(5-Phenylpyrazol-1-yl)thiolane 1,1-dioxide
CID 3696359
1,3-dimethyl-N-[(1-methyl-1H-pyrazol-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrazole-4-sulfonamide
CID 29089490
1-ethyl-N-[(1-methyl-1H-pyrazol-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrazole-4-sulfonamide
CID 29089857
1,5-dimethyl-N-[(1-methyl-1H-pyrazol-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrazole-4-sulfonamide
CID 29089959
US10899741, Example 3
CID 134515419
US10899741, Example 8
CID 139451628
4-(1-Methyl-1H-pyrazol-3-yl)-benzenesulfonyl chloride
CID 24229467
1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-prop-1-enyl]pyrazole
CID 44309369
3-[(E)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole
CID 44309382
1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)-3-[(E)-prop-1-enyl]pyrazole
CID 44309621
3-(4-(methylsulfonyl)phenyl)-2-(pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
CID 45487442

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole?
The IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole (CID 167749318) is 4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole.
What is the SMILES notation for 4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole?
The canonical SMILES for 4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole is Cc1nn(C)cc1-c1cn(Cc2ccc(S(=O)(=O)C(C)C)cc2)nn1.
What is the InChIKey of 4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole?
The InChIKey is RUFRVRGTHRQHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-12(2)25(23,24)15-7-5-14(6-8-15)9-22-11-17(18-20-22)16-10-21(4)19-13(16)3/h5-8,10-12H,9H2,1-4H3.
What are the key properties of 4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole?
4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole has a molecular weight of 359.46 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole is sourced from PubChem (CID 167749318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).