3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea

C27H33Cl2FN6O — CID 42877830

IUPAC3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea
SMILESCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H33Cl2FN6O/c1-4-11-35(27(37)31-21-9-10-24(28)25(29)17-21)18-23-19(3)32-36(22-8-6-7-20(30)16-22)26(23)34-14-12-33(5-2)13-15-34/h6-10,16-17H,4-5,11-15,18H2,1-3H3,(H,31,37)
InChIKeyVKZCGGGPOGLBOH-UHFFFAOYSA-N
MW547.51 g/mol
LogP6.21
Rot. Bonds8

About 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea

3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea (PubChem CID 42877830) has the molecular formula C27H33Cl2FN6O and a molecular weight of 547.51 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea
PubChem CID42877830
Molecular FormulaC27H33Cl2FN6O
Molecular Weight547.51 g/mol
Exact Mass546.21
IUPAC Name3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea
SMILESCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H33Cl2FN6O/c1-4-11-35(27(37)31-21-9-10-24(28)25(29)17-21)18-23-19(3)32-36(22-8-6-7-20(30)16-22)26(23)34-14-12-33(5-2)13-15-34/h6-10,16-17H,4-5,11-15,18H2,1-3H3,(H,31,37)
InChIKeyVKZCGGGPOGLBOH-UHFFFAOYSA-N
XLogP6.21
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.51
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea (CID 42877830) is 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea is CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea?
The InChIKey is VKZCGGGPOGLBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2FN6O/c1-4-11-35(27(37)31-21-9-10-24(28)25(29)17-21)18-23-19(3)32-36(22-8-6-7-20(30)16-22)26(23)34-14-12-33(5-2)13-15-34/h6-10,16-17H,4-5,11-15,18H2,1-3H3,(H,31,37).
What are the key properties of 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea?
3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea has a molecular weight of 547.51 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea is sourced from PubChem (CID 42877830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).