1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea

C22H26N4O2 — CID 59151943

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2O)cc1
InChIInChI=1S/C22H26N4O2/c1-15-9-11-17(12-10-15)26-20(13-19(25-26)22(2,3)4)24-21(28)23-14-16-7-5-6-8-18(16)27/h5-13,27H,14H2,1-4H3,(H2,23,24,28)
InChIKeyBNMBFSLUGQGTDM-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.51
Rot. Bonds4

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea (PubChem CID 59151943) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea
PubChem CID59151943
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2O)cc1
InChIInChI=1S/C22H26N4O2/c1-15-9-11-17(12-10-15)26-20(13-19(25-26)22(2,3)4)24-21(28)23-14-16-7-5-6-8-18(16)27/h5-13,27H,14H2,1-4H3,(H2,23,24,28)
InChIKeyBNMBFSLUGQGTDM-UHFFFAOYSA-N
XLogP4.51
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea (CID 59151943) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2O)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea?
The InChIKey is BNMBFSLUGQGTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15-9-11-17(12-10-15)26-20(13-19(25-26)22(2,3)4)24-21(28)23-14-16-7-5-6-8-18(16)27/h5-13,27H,14H2,1-4H3,(H2,23,24,28).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea has a molecular weight of 378.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 59151943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).