1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-[(4-methyl-2-oxopiperidin-3-yl)methyl]urea

C14H22FN5O2 — CID 154870834

IUPAC1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-[(4-methyl-2-oxopiperidin-3-yl)methyl]urea
SMILESCC1CCNC(=O)C1CNC(=O)NCc1cnn(CCF)c1
InChIInChI=1S/C14H22FN5O2/c1-10-2-4-16-13(21)12(10)8-18-14(22)17-6-11-7-19-20(9-11)5-3-15/h7,9-10,12H,2-6,8H2,1H3,(H,16,21)(H2,17,18,22)
InChIKeyVFBQILBFSQYQKE-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.42
Rot. Bonds6

About 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-[(4-methyl-2-oxopiperidin-3-yl)methyl]urea

1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-[(4-methyl-2-oxopiperidin-3-yl)methyl]urea (PubChem CID 154870834) has the molecular formula C14H22FN5O2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-[(4-methyl-2-oxopiperidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-[(4-methyl-2-oxopiperidin-3-yl)methyl]urea
PubChem CID154870834
Molecular FormulaC14H22FN5O2
Molecular Weight311.36 g/mol
Exact Mass311.18
IUPAC Name1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-[(4-methyl-2-oxopiperidin-3-yl)methyl]urea
SMILESCC1CCNC(=O)C1CNC(=O)NCc1cnn(CCF)c1
InChIInChI=1S/C14H22FN5O2/c1-10-2-4-16-13(21)12(10)8-18-14(22)17-6-11-7-19-20(9-11)5-3-15/h7,9-10,12H,2-6,8H2,1H3,(H,16,21)(H2,17,18,22)
InChIKeyVFBQILBFSQYQKE-UHFFFAOYSA-N
XLogP0.42
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-[(4-methyl-2-oxopiperidin-3-yl)methyl]urea?
The IUPAC name of 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-[(4-methyl-2-oxopiperidin-3-yl)methyl]urea (CID 154870834) is 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-[(4-methyl-2-oxopiperidin-3-yl)methyl]urea.
What is the SMILES notation for 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-[(4-methyl-2-oxopiperidin-3-yl)methyl]urea?
The canonical SMILES for 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-[(4-methyl-2-oxopiperidin-3-yl)methyl]urea is CC1CCNC(=O)C1CNC(=O)NCc1cnn(CCF)c1.
What is the InChIKey of 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-[(4-methyl-2-oxopiperidin-3-yl)methyl]urea?
The InChIKey is VFBQILBFSQYQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN5O2/c1-10-2-4-16-13(21)12(10)8-18-14(22)17-6-11-7-19-20(9-11)5-3-15/h7,9-10,12H,2-6,8H2,1H3,(H,16,21)(H2,17,18,22).
What are the key properties of 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-[(4-methyl-2-oxopiperidin-3-yl)methyl]urea?
1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-[(4-methyl-2-oxopiperidin-3-yl)methyl]urea has a molecular weight of 311.36 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-[(4-methyl-2-oxopiperidin-3-yl)methyl]urea is sourced from PubChem (CID 154870834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).