1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea

C28H37FN6OS — CID 46170001

IUPAC1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea
SMILESCCN1CCN(c2c(CN(C(=O)Nc3ccc(SC)cc3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C28H37FN6OS/c1-6-32-14-16-33(17-15-32)27-26(21(4)31-35(27)24-9-7-8-22(29)18-24)19-34(20(2)3)28(36)30-23-10-12-25(37-5)13-11-23/h7-13,18,20H,6,14-17,19H2,1-5H3,(H,30,36)
InChIKeyGLLOEGYOTIYPFL-UHFFFAOYSA-N
MW524.71 g/mol
LogP5.63
Rot. Bonds8

About 1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea

1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea (PubChem CID 46170001) has the molecular formula C28H37FN6OS and a molecular weight of 524.71 g/mol. Its IUPAC name is 1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea
PubChem CID46170001
Molecular FormulaC28H37FN6OS
Molecular Weight524.71 g/mol
Exact Mass524.27
IUPAC Name1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea
SMILESCCN1CCN(c2c(CN(C(=O)Nc3ccc(SC)cc3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C28H37FN6OS/c1-6-32-14-16-33(17-15-32)27-26(21(4)31-35(27)24-9-7-8-22(29)18-24)19-34(20(2)3)28(36)30-23-10-12-25(37-5)13-11-23/h7-13,18,20H,6,14-17,19H2,1-5H3,(H,30,36)
InChIKeyGLLOEGYOTIYPFL-UHFFFAOYSA-N
XLogP5.63
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea?
The IUPAC name of 1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea (CID 46170001) is 1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea?
The canonical SMILES for 1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea is CCN1CCN(c2c(CN(C(=O)Nc3ccc(SC)cc3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1.
What is the InChIKey of 1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea?
The InChIKey is GLLOEGYOTIYPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6OS/c1-6-32-14-16-33(17-15-32)27-26(21(4)31-35(27)24-9-7-8-22(29)18-24)19-34(20(2)3)28(36)30-23-10-12-25(37-5)13-11-23/h7-13,18,20H,6,14-17,19H2,1-5H3,(H,30,36).
What are the key properties of 1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea?
1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea has a molecular weight of 524.71 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea is sourced from PubChem (CID 46170001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).