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

C22H26N4O — CID 1052080

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H26N4O/c1-15-6-10-17(11-7-15)23-21(27)24-20-14-19(22(3,4)5)25-26(20)18-12-8-16(2)9-13-18/h6-14H,1-5H3,(H2,23,24,27)
InChIKeyFWZRHQBGQFAXCP-UHFFFAOYSA-N
MW362.48 g/mol
LogP5.43
Rot. Bonds3

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylphenyl)urea (PubChem CID 1052080) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylphenyl)urea
PubChem CID1052080
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H26N4O/c1-15-6-10-17(11-7-15)23-21(27)24-20-14-19(22(3,4)5)25-26(20)18-12-8-16(2)9-13-18/h6-14H,1-5H3,(H2,23,24,27)
InChIKeyFWZRHQBGQFAXCP-UHFFFAOYSA-N
XLogP5.43
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.48
LogP ≤ 55.43
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-(4-methylphenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylphenyl)urea (CID 1052080) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylphenyl)urea?
The InChIKey is FWZRHQBGQFAXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-15-6-10-17(11-7-15)23-21(27)24-20-14-19(22(3,4)5)25-26(20)18-12-8-16(2)9-13-18/h6-14H,1-5H3,(H2,23,24,27).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylphenyl)urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylphenyl)urea has a molecular weight of 362.48 g/mol, XLogP of 5.43, 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-(4-methylphenyl)urea is sourced from PubChem (CID 1052080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).