1-(3-chloro-4-fluorophenyl)-3-[4-methoxy-3-(2-propan-2-ylpyrazol-3-yl)phenyl]urea

C20H20ClFN4O2 — CID 11603775

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-methoxy-3-(2-propan-2-ylpyrazol-3-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1-c1ccnn1C(C)C
InChIInChI=1S/C20H20ClFN4O2/c1-12(2)26-18(8-9-23-26)15-10-13(5-7-19(15)28-3)24-20(27)25-14-4-6-17(22)16(21)11-14/h4-12H,1-3H3,(H2,24,25,27)
InChIKeyIYFWAPPLASCWAZ-UHFFFAOYSA-N
MW402.86 g/mol
LogP5.58
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[4-methoxy-3-(2-propan-2-ylpyrazol-3-yl)phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[4-methoxy-3-(2-propan-2-ylpyrazol-3-yl)phenyl]urea (PubChem CID 11603775) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-methoxy-3-(2-propan-2-ylpyrazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-methoxy-3-(2-propan-2-ylpyrazol-3-yl)phenyl]urea
PubChem CID11603775
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-methoxy-3-(2-propan-2-ylpyrazol-3-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1-c1ccnn1C(C)C
InChIInChI=1S/C20H20ClFN4O2/c1-12(2)26-18(8-9-23-26)15-10-13(5-7-19(15)28-3)24-20(27)25-14-4-6-17(22)16(21)11-14/h4-12H,1-3H3,(H2,24,25,27)
InChIKeyIYFWAPPLASCWAZ-UHFFFAOYSA-N
XLogP5.58
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.86
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-methoxy-3-(2-propan-2-ylpyrazol-3-yl)phenyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-methoxy-3-(2-propan-2-ylpyrazol-3-yl)phenyl]urea (CID 11603775) is 1-(3-chloro-4-fluorophenyl)-3-[4-methoxy-3-(2-propan-2-ylpyrazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-methoxy-3-(2-propan-2-ylpyrazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-methoxy-3-(2-propan-2-ylpyrazol-3-yl)phenyl]urea is COc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1-c1ccnn1C(C)C.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-methoxy-3-(2-propan-2-ylpyrazol-3-yl)phenyl]urea?
The InChIKey is IYFWAPPLASCWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c1-12(2)26-18(8-9-23-26)15-10-13(5-7-19(15)28-3)24-20(27)25-14-4-6-17(22)16(21)11-14/h4-12H,1-3H3,(H2,24,25,27).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-methoxy-3-(2-propan-2-ylpyrazol-3-yl)phenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[4-methoxy-3-(2-propan-2-ylpyrazol-3-yl)phenyl]urea has a molecular weight of 402.86 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-methoxy-3-(2-propan-2-ylpyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 11603775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).