1-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea

C21H32N4O4S — CID 134258217

IUPAC1-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
SMILESCc1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)n(C)n2)c(C(C)C)c1
InChIInChI=1S/C21H32N4O4S/c1-12(2)15-9-14(5)10-16(13(3)4)19(15)22-20(26)24-30(28,29)18-11-17(21(6,7)27)25(8)23-18/h9-13,27H,1-8H3,(H2,22,24,26)
InChIKeyVDAABHISFRGUKR-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.71
Rot. Bonds6

About 1-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea

1-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 134258217) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
PubChem CID134258217
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Name1-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
SMILESCc1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)n(C)n2)c(C(C)C)c1
InChIInChI=1S/C21H32N4O4S/c1-12(2)15-9-14(5)10-16(13(3)4)19(15)22-20(26)24-30(28,29)18-11-17(21(6,7)27)25(8)23-18/h9-13,27H,1-8H3,(H2,22,24,26)
InChIKeyVDAABHISFRGUKR-UHFFFAOYSA-N
XLogP3.71
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea (CID 134258217) is 1-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea is Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)n(C)n2)c(C(C)C)c1.
What is the InChIKey of 1-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is VDAABHISFRGUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-12(2)15-9-14(5)10-16(13(3)4)19(15)22-20(26)24-30(28,29)18-11-17(21(6,7)27)25(8)23-18/h9-13,27H,1-8H3,(H2,22,24,26).
What are the key properties of 1-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?
1-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 436.58 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 134258217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).