1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-5-yl)urea

C17H22FN5O2 — CID 138019643

IUPAC1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-5-yl)urea
SMILESCn1c2c(ccc1=O)C(NC(=O)NCc1cnn(CCF)c1)CCC2
InChIInChI=1S/C17H22FN5O2/c1-22-15-4-2-3-14(13(15)5-6-16(22)24)21-17(25)19-9-12-10-20-23(11-12)8-7-18/h5-6,10-11,14H,2-4,7-9H2,1H3,(H2,19,21,25)
InChIKeyLKUNEPAZWAGYFV-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.43
Rot. Bonds5

About 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-5-yl)urea

1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-5-yl)urea (PubChem CID 138019643) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-5-yl)urea
PubChem CID138019643
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-5-yl)urea
SMILESCn1c2c(ccc1=O)C(NC(=O)NCc1cnn(CCF)c1)CCC2
InChIInChI=1S/C17H22FN5O2/c1-22-15-4-2-3-14(13(15)5-6-16(22)24)21-17(25)19-9-12-10-20-23(11-12)8-7-18/h5-6,10-11,14H,2-4,7-9H2,1H3,(H2,19,21,25)
InChIKeyLKUNEPAZWAGYFV-UHFFFAOYSA-N
XLogP1.43
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-5-yl)urea?
The IUPAC name of 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-5-yl)urea (CID 138019643) is 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-5-yl)urea.
What is the SMILES notation for 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-5-yl)urea?
The canonical SMILES for 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-5-yl)urea is Cn1c2c(ccc1=O)C(NC(=O)NCc1cnn(CCF)c1)CCC2.
What is the InChIKey of 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-5-yl)urea?
The InChIKey is LKUNEPAZWAGYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-22-15-4-2-3-14(13(15)5-6-16(22)24)21-17(25)19-9-12-10-20-23(11-12)8-7-18/h5-6,10-11,14H,2-4,7-9H2,1H3,(H2,19,21,25).
What are the key properties of 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-5-yl)urea?
1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-5-yl)urea has a molecular weight of 347.39 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-5-yl)urea is sourced from PubChem (CID 138019643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).