1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea

C21H24N4O2 — CID 10926585

IUPAC1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H24N4O2/c1-21(2,3)18-14-19(23-20(26)22-15-8-6-5-7-9-15)25(24-18)16-10-12-17(27-4)13-11-16/h5-14H,1-4H3,(H2,22,23,26)
InChIKeyHOTOPLMUHTWMOS-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.82
Rot. Bonds4

About 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea

1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea (PubChem CID 10926585) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea
PubChem CID10926585
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H24N4O2/c1-21(2,3)18-14-19(23-20(26)22-15-8-6-5-7-9-15)25(24-18)16-10-12-17(27-4)13-11-16/h5-14H,1-4H3,(H2,22,23,26)
InChIKeyHOTOPLMUHTWMOS-UHFFFAOYSA-N
XLogP4.82
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea (CID 10926585) is 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea?
The InChIKey is HOTOPLMUHTWMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-21(2,3)18-14-19(23-20(26)22-15-8-6-5-7-9-15)25(24-18)16-10-12-17(27-4)13-11-16/h5-14H,1-4H3,(H2,22,23,26).
What are the key properties of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea?
1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea has a molecular weight of 364.45 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea is sourced from PubChem (CID 10926585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).