1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea

C15H18ClFN4O — CID 20964118

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCCn1nc(C)c(CNC(=O)Nc2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C15H18ClFN4O/c1-4-21-10(3)12(9(2)20-21)8-18-15(22)19-11-5-6-14(17)13(16)7-11/h5-7H,4,8H2,1-3H3,(H2,18,19,22)
InChIKeyHGHBNMHHENOIHA-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.63
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea

1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea (PubChem CID 20964118) has the molecular formula C15H18ClFN4O and a molecular weight of 324.79 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
PubChem CID20964118
Molecular FormulaC15H18ClFN4O
Molecular Weight324.79 g/mol
Exact Mass324.12
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCCn1nc(C)c(CNC(=O)Nc2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C15H18ClFN4O/c1-4-21-10(3)12(9(2)20-21)8-18-15(22)19-11-5-6-14(17)13(16)7-11/h5-7H,4,8H2,1-3H3,(H2,18,19,22)
InChIKeyHGHBNMHHENOIHA-UHFFFAOYSA-N
XLogP3.63
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea (CID 20964118) is 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea is CCn1nc(C)c(CNC(=O)Nc2ccc(F)c(Cl)c2)c1C.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea?
The InChIKey is HGHBNMHHENOIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4O/c1-4-21-10(3)12(9(2)20-21)8-18-15(22)19-11-5-6-14(17)13(16)7-11/h5-7H,4,8H2,1-3H3,(H2,18,19,22).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea has a molecular weight of 324.79 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 20964118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).