1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea

C20H27N5O2 — CID 121499311

IUPAC1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea
SMILESCc1cc(C)n(-c2cccc(CN(C)C(=O)NC3CCC(=O)N(C)C3)c2)n1
InChIInChI=1S/C20H27N5O2/c1-14-10-15(2)25(22-14)18-7-5-6-16(11-18)12-24(4)20(27)21-17-8-9-19(26)23(3)13-17/h5-7,10-11,17H,8-9,12-13H2,1-4H3,(H,21,27)
InChIKeyLMWPVEYDSUOLFZ-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.25
Rot. Bonds4

About 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea

1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea (PubChem CID 121499311) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea.

Molecular Properties

Compound Name1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea
PubChem CID121499311
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea
SMILESCc1cc(C)n(-c2cccc(CN(C)C(=O)NC3CCC(=O)N(C)C3)c2)n1
InChIInChI=1S/C20H27N5O2/c1-14-10-15(2)25(22-14)18-7-5-6-16(11-18)12-24(4)20(27)21-17-8-9-19(26)23(3)13-17/h5-7,10-11,17H,8-9,12-13H2,1-4H3,(H,21,27)
InChIKeyLMWPVEYDSUOLFZ-UHFFFAOYSA-N
XLogP2.25
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea?
The IUPAC name of 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea (CID 121499311) is 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea.
What is the SMILES notation for 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea?
The canonical SMILES for 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea is Cc1cc(C)n(-c2cccc(CN(C)C(=O)NC3CCC(=O)N(C)C3)c2)n1.
What is the InChIKey of 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea?
The InChIKey is LMWPVEYDSUOLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-14-10-15(2)25(22-14)18-7-5-6-16(11-18)12-24(4)20(27)21-17-8-9-19(26)23(3)13-17/h5-7,10-11,17H,8-9,12-13H2,1-4H3,(H,21,27).
What are the key properties of 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea?
1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea has a molecular weight of 369.47 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea is sourced from PubChem (CID 121499311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).