1-(4-butylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea

C22H26N4O2 — CID 24818659

IUPAC1-(4-butylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
SMILESCCCCc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C22H26N4O2/c1-4-5-9-17-12-14-18(15-13-17)23-22(28)24-20-16(2)25(3)26(21(20)27)19-10-7-6-8-11-19/h6-8,10-15H,4-5,9H2,1-3H3,(H2,23,24,28)
InChIKeyUEYRMGJVMHCXCC-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.47
Rot. Bonds6

About 1-(4-butylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea

1-(4-butylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea (PubChem CID 24818659) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
PubChem CID24818659
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-(4-butylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
SMILESCCCCc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C22H26N4O2/c1-4-5-9-17-12-14-18(15-13-17)23-22(28)24-20-16(2)25(3)26(21(20)27)19-10-7-6-8-11-19/h6-8,10-15H,4-5,9H2,1-3H3,(H2,23,24,28)
InChIKeyUEYRMGJVMHCXCC-UHFFFAOYSA-N
XLogP4.47
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The IUPAC name of 1-(4-butylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea (CID 24818659) is 1-(4-butylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The canonical SMILES for 1-(4-butylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea is CCCCc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The InChIKey is UEYRMGJVMHCXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-4-5-9-17-12-14-18(15-13-17)23-22(28)24-20-16(2)25(3)26(21(20)27)19-10-7-6-8-11-19/h6-8,10-15H,4-5,9H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-(4-butylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
1-(4-butylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea has a molecular weight of 378.48 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea is sourced from PubChem (CID 24818659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).