1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea

C15H20N4O — CID 2818791

IUPAC1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea
SMILESCc1cc(NC(=O)Nc2ccccc2)n(C(C)(C)C)n1
InChIInChI=1S/C15H20N4O/c1-11-10-13(19(18-11)15(2,3)4)17-14(20)16-12-8-6-5-7-9-12/h5-10H,1-4H3,(H2,16,17,20)
InChIKeyQBICVFPVKWZQBZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.59
Rot. Bonds2

About 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea

1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea (PubChem CID 2818791) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea
PubChem CID2818791
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea
SMILESCc1cc(NC(=O)Nc2ccccc2)n(C(C)(C)C)n1
InChIInChI=1S/C15H20N4O/c1-11-10-13(19(18-11)15(2,3)4)17-14(20)16-12-8-6-5-7-9-12/h5-10H,1-4H3,(H2,16,17,20)
InChIKeyQBICVFPVKWZQBZ-UHFFFAOYSA-N
XLogP3.59
TPSA58.95 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 ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea?
The IUPAC name of 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea (CID 2818791) is 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea.
What is the SMILES notation for 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea?
The canonical SMILES for 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea is Cc1cc(NC(=O)Nc2ccccc2)n(C(C)(C)C)n1.
What is the InChIKey of 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea?
The InChIKey is QBICVFPVKWZQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-11-10-13(19(18-11)15(2,3)4)17-14(20)16-12-8-6-5-7-9-12/h5-10H,1-4H3,(H2,16,17,20).
What are the key properties of 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea?
1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea has a molecular weight of 272.35 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenylurea is sourced from PubChem (CID 2818791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).