1-(3-chloro-4-fluorophenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea

C19H14ClFN6O — CID 164622019

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea
SMILESCn1ccc(-c2cnc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3n2)n1
InChIInChI=1S/C19H14ClFN6O/c1-27-7-6-16(26-27)18-10-22-15-5-3-12(9-17(15)25-18)24-19(28)23-11-2-4-14(21)13(20)8-11/h2-10H,1H3,(H2,23,24,28)
InChIKeyKVDHTSUHOGGIHP-UHFFFAOYSA-N
MW396.81 g/mol
LogP4.47
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea

1-(3-chloro-4-fluorophenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea (PubChem CID 164622019) has the molecular formula C19H14ClFN6O and a molecular weight of 396.81 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea
PubChem CID164622019
Molecular FormulaC19H14ClFN6O
Molecular Weight396.81 g/mol
Exact Mass396.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea
SMILESCn1ccc(-c2cnc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3n2)n1
InChIInChI=1S/C19H14ClFN6O/c1-27-7-6-16(26-27)18-10-22-15-5-3-12(9-17(15)25-18)24-19(28)23-11-2-4-14(21)13(20)8-11/h2-10H,1H3,(H2,23,24,28)
InChIKeyKVDHTSUHOGGIHP-UHFFFAOYSA-N
XLogP4.47
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea (CID 164622019) is 1-(3-chloro-4-fluorophenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea is Cn1ccc(-c2cnc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3n2)n1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea?
The InChIKey is KVDHTSUHOGGIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN6O/c1-27-7-6-16(26-27)18-10-22-15-5-3-12(9-17(15)25-18)24-19(28)23-11-2-4-14(21)13(20)8-11/h2-10H,1H3,(H2,23,24,28).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea?
1-(3-chloro-4-fluorophenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea has a molecular weight of 396.81 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3-(1-methylpyrazol-3-yl)quinoxalin-6-yl]urea is sourced from PubChem (CID 164622019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).