1-benzyl-3-[(1-cyclopropylimidazol-2-yl)sulfonylmethyl]pyrazole

C17H18N4O2S — CID 167977638

IUPAC1-benzyl-3-[(1-cyclopropylimidazol-2-yl)sulfonylmethyl]pyrazole
SMILESO=S(=O)(Cc1ccn(Cc2ccccc2)n1)c1nccn1C1CC1
InChIInChI=1S/C17H18N4O2S/c22-24(23,17-18-9-11-21(17)16-6-7-16)13-15-8-10-20(19-15)12-14-4-2-1-3-5-14/h1-5,8-11,16H,6-7,12-13H2
InChIKeyLLEXOSBHHDKCIP-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.44
Rot. Bonds6

About 1-benzyl-3-[(1-cyclopropylimidazol-2-yl)sulfonylmethyl]pyrazole

1-benzyl-3-[(1-cyclopropylimidazol-2-yl)sulfonylmethyl]pyrazole (PubChem CID 167977638) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-benzyl-3-[(1-cyclopropylimidazol-2-yl)sulfonylmethyl]pyrazole.

Molecular Properties

Compound Name1-benzyl-3-[(1-cyclopropylimidazol-2-yl)sulfonylmethyl]pyrazole
PubChem CID167977638
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-benzyl-3-[(1-cyclopropylimidazol-2-yl)sulfonylmethyl]pyrazole
SMILESO=S(=O)(Cc1ccn(Cc2ccccc2)n1)c1nccn1C1CC1
InChIInChI=1S/C17H18N4O2S/c22-24(23,17-18-9-11-21(17)16-6-7-16)13-15-8-10-20(19-15)12-14-4-2-1-3-5-14/h1-5,8-11,16H,6-7,12-13H2
InChIKeyLLEXOSBHHDKCIP-UHFFFAOYSA-N
XLogP2.44
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1-cyclopropylimidazol-2-yl)sulfonylmethyl]pyrazole?
The IUPAC name of 1-benzyl-3-[(1-cyclopropylimidazol-2-yl)sulfonylmethyl]pyrazole (CID 167977638) is 1-benzyl-3-[(1-cyclopropylimidazol-2-yl)sulfonylmethyl]pyrazole.
What is the SMILES notation for 1-benzyl-3-[(1-cyclopropylimidazol-2-yl)sulfonylmethyl]pyrazole?
The canonical SMILES for 1-benzyl-3-[(1-cyclopropylimidazol-2-yl)sulfonylmethyl]pyrazole is O=S(=O)(Cc1ccn(Cc2ccccc2)n1)c1nccn1C1CC1.
What is the InChIKey of 1-benzyl-3-[(1-cyclopropylimidazol-2-yl)sulfonylmethyl]pyrazole?
The InChIKey is LLEXOSBHHDKCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-24(23,17-18-9-11-21(17)16-6-7-16)13-15-8-10-20(19-15)12-14-4-2-1-3-5-14/h1-5,8-11,16H,6-7,12-13H2.
What are the key properties of 1-benzyl-3-[(1-cyclopropylimidazol-2-yl)sulfonylmethyl]pyrazole?
1-benzyl-3-[(1-cyclopropylimidazol-2-yl)sulfonylmethyl]pyrazole has a molecular weight of 342.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1-cyclopropylimidazol-2-yl)sulfonylmethyl]pyrazole is sourced from PubChem (CID 167977638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).