3-[1-[2,3-dichloro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

C20H27Cl2N5O — CID 118354474

IUPAC3-[1-[2,3-dichloro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(-c2cnn(C)c2)c(Cl)c1Cl
InChIInChI=1S/C20H27Cl2N5O/c1-13(24-20(28)27(4)15-7-9-25(2)10-8-15)16-5-6-17(19(22)18(16)21)14-11-23-26(3)12-14/h5-6,11-13,15H,7-10H2,1-4H3,(H,24,28)
InChIKeyPROZWSHQLPTDLJ-UHFFFAOYSA-N
MW424.38 g/mol
LogP4.19
Rot. Bonds4

About 3-[1-[2,3-dichloro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

3-[1-[2,3-dichloro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (PubChem CID 118354474) has the molecular formula C20H27Cl2N5O and a molecular weight of 424.38 g/mol. Its IUPAC name is 3-[1-[2,3-dichloro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-[2,3-dichloro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
PubChem CID118354474
Molecular FormulaC20H27Cl2N5O
Molecular Weight424.38 g/mol
Exact Mass423.16
IUPAC Name3-[1-[2,3-dichloro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(-c2cnn(C)c2)c(Cl)c1Cl
InChIInChI=1S/C20H27Cl2N5O/c1-13(24-20(28)27(4)15-7-9-25(2)10-8-15)16-5-6-17(19(22)18(16)21)14-11-23-26(3)12-14/h5-6,11-13,15H,7-10H2,1-4H3,(H,24,28)
InChIKeyPROZWSHQLPTDLJ-UHFFFAOYSA-N
XLogP4.19
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,3-dichloro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-[2,3-dichloro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (CID 118354474) is 3-[1-[2,3-dichloro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-[2,3-dichloro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-[2,3-dichloro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is CC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(-c2cnn(C)c2)c(Cl)c1Cl.
What is the InChIKey of 3-[1-[2,3-dichloro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is PROZWSHQLPTDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N5O/c1-13(24-20(28)27(4)15-7-9-25(2)10-8-15)16-5-6-17(19(22)18(16)21)14-11-23-26(3)12-14/h5-6,11-13,15H,7-10H2,1-4H3,(H,24,28).
What are the key properties of 3-[1-[2,3-dichloro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
3-[1-[2,3-dichloro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 424.38 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,3-dichloro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 118354474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).