1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea

C25H29ClN6O3 — CID 45486679

IUPAC1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea
SMILESCC(=O)N1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C25H29ClN6O3/c1-18(33)32-13-11-31(12-14-32)15-16-35-24-8-7-21(17-22(24)23-9-10-27-30(23)2)29-25(34)28-20-5-3-19(26)4-6-20/h3-10,17H,11-16H2,1-2H3,(H2,28,29,34)
InChIKeyZEUZXAUGKPYBBW-UHFFFAOYSA-N
MW497.00 g/mol
LogP3.93
Rot. Bonds7

About 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea

1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea (PubChem CID 45486679) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea
PubChem CID45486679
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC Name1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea
SMILESCC(=O)N1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C25H29ClN6O3/c1-18(33)32-13-11-31(12-14-32)15-16-35-24-8-7-21(17-22(24)23-9-10-27-30(23)2)29-25(34)28-20-5-3-19(26)4-6-20/h3-10,17H,11-16H2,1-2H3,(H2,28,29,34)
InChIKeyZEUZXAUGKPYBBW-UHFFFAOYSA-N
XLogP3.93
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea (CID 45486679) is 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea is CC(=O)N1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1.
What is the InChIKey of 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea?
The InChIKey is ZEUZXAUGKPYBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c1-18(33)32-13-11-31(12-14-32)15-16-35-24-8-7-21(17-22(24)23-9-10-27-30(23)2)29-25(34)28-20-5-3-19(26)4-6-20/h3-10,17H,11-16H2,1-2H3,(H2,28,29,34).
What are the key properties of 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea?
1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 497.00 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 45486679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).