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

C21H24N4O — CID 10871761

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-phenylurea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H24N4O/c1-15-10-12-17(13-11-15)25-19(14-18(24-25)21(2,3)4)23-20(26)22-16-8-6-5-7-9-16/h5-14H,1-4H3,(H2,22,23,26)
InChIKeyPFNBHJNERDWZGD-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.12
Rot. Bonds3

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-phenylurea (PubChem CID 10871761) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-phenylurea
PubChem CID10871761
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-phenylurea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H24N4O/c1-15-10-12-17(13-11-15)25-19(14-18(24-25)21(2,3)4)23-20(26)22-16-8-6-5-7-9-16/h5-14H,1-4H3,(H2,22,23,26)
InChIKeyPFNBHJNERDWZGD-UHFFFAOYSA-N
XLogP5.12
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-phenylurea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-phenylurea (CID 10871761) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-phenylurea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-phenylurea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-phenylurea?
The InChIKey is PFNBHJNERDWZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-15-10-12-17(13-11-15)25-19(14-18(24-25)21(2,3)4)23-20(26)22-16-8-6-5-7-9-16/h5-14H,1-4H3,(H2,22,23,26).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-phenylurea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-phenylurea has a molecular weight of 348.45 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-phenylurea is sourced from PubChem (CID 10871761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).