1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-(3-methylphenyl)-1-propylurea

C28H38N6O — CID 46078068

IUPAC1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-(3-methylphenyl)-1-propylurea
SMILESCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C28H38N6O/c1-5-15-33(28(35)29-24-12-10-11-22(3)20-24)21-26-23(4)30-34(25-13-8-7-9-14-25)27(26)32-18-16-31(6-2)17-19-32/h7-14,20H,5-6,15-19,21H2,1-4H3,(H,29,35)
InChIKeyWSALHLKJHLMPPH-UHFFFAOYSA-N
MW474.65 g/mol
LogP5.08
Rot. Bonds8

About 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-(3-methylphenyl)-1-propylurea

1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-(3-methylphenyl)-1-propylurea (PubChem CID 46078068) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-(3-methylphenyl)-1-propylurea.

Molecular Properties

Compound Name1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-(3-methylphenyl)-1-propylurea
PubChem CID46078068
Molecular FormulaC28H38N6O
Molecular Weight474.65 g/mol
Exact Mass474.31
IUPAC Name1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-(3-methylphenyl)-1-propylurea
SMILESCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C28H38N6O/c1-5-15-33(28(35)29-24-12-10-11-22(3)20-24)21-26-23(4)30-34(25-13-8-7-9-14-25)27(26)32-18-16-31(6-2)17-19-32/h7-14,20H,5-6,15-19,21H2,1-4H3,(H,29,35)
InChIKeyWSALHLKJHLMPPH-UHFFFAOYSA-N
XLogP5.08
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-(3-methylphenyl)-1-propylurea?
The IUPAC name of 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-(3-methylphenyl)-1-propylurea (CID 46078068) is 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-(3-methylphenyl)-1-propylurea.
What is the SMILES notation for 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-(3-methylphenyl)-1-propylurea?
The canonical SMILES for 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-(3-methylphenyl)-1-propylurea is CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)Nc1cccc(C)c1.
What is the InChIKey of 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-(3-methylphenyl)-1-propylurea?
The InChIKey is WSALHLKJHLMPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O/c1-5-15-33(28(35)29-24-12-10-11-22(3)20-24)21-26-23(4)30-34(25-13-8-7-9-14-25)27(26)32-18-16-31(6-2)17-19-32/h7-14,20H,5-6,15-19,21H2,1-4H3,(H,29,35).
What are the key properties of 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-(3-methylphenyl)-1-propylurea?
1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-(3-methylphenyl)-1-propylurea has a molecular weight of 474.65 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-(3-methylphenyl)-1-propylurea is sourced from PubChem (CID 46078068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).