[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C15H20N4O — CID 22618347

IUPAC[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(N)=O)cc1
InChIInChI=1S/C15H20N4O/c1-10-5-7-11(8-6-10)19-13(17-14(16)20)9-12(18-19)15(2,3)4/h5-9H,1-4H3,(H3,16,17,20)
InChIKeyPXDGOKVFTJDAPC-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.97
Rot. Bonds2

About [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 22618347) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
PubChem CID22618347
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(N)=O)cc1
InChIInChI=1S/C15H20N4O/c1-10-5-7-11(8-6-10)19-13(17-14(16)20)9-12(18-19)15(2,3)4/h5-9H,1-4H3,(H3,16,17,20)
InChIKeyPXDGOKVFTJDAPC-UHFFFAOYSA-N
XLogP2.97
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 22618347) is [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.
What is the SMILES notation for [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(N)=O)cc1.
What is the InChIKey of [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is PXDGOKVFTJDAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-10-5-7-11(8-6-10)19-13(17-14(16)20)9-12(18-19)15(2,3)4/h5-9H,1-4H3,(H3,16,17,20).
What are the key properties of [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 272.35 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 22618347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).