1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea

C17H20FN5O — CID 78896585

IUPAC1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
SMILESCc1cc(C)n(CC(C)CNC(=O)Nc2ccc(F)cc2C#N)n1
InChIInChI=1S/C17H20FN5O/c1-11(10-23-13(3)6-12(2)22-23)9-20-17(24)21-16-5-4-15(18)7-14(16)8-19/h4-7,11H,9-10H2,1-3H3,(H2,20,21,24)
InChIKeyBSHKZBBIZWDQJP-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.97
Rot. Bonds5

About 1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea

1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea (PubChem CID 78896585) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
PubChem CID78896585
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
SMILESCc1cc(C)n(CC(C)CNC(=O)Nc2ccc(F)cc2C#N)n1
InChIInChI=1S/C17H20FN5O/c1-11(10-23-13(3)6-12(2)22-23)9-20-17(24)21-16-5-4-15(18)7-14(16)8-19/h4-7,11H,9-10H2,1-3H3,(H2,20,21,24)
InChIKeyBSHKZBBIZWDQJP-UHFFFAOYSA-N
XLogP2.97
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea (CID 78896585) is 1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea is Cc1cc(C)n(CC(C)CNC(=O)Nc2ccc(F)cc2C#N)n1.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
The InChIKey is BSHKZBBIZWDQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-11(10-23-13(3)6-12(2)22-23)9-20-17(24)21-16-5-4-15(18)7-14(16)8-19/h4-7,11H,9-10H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea has a molecular weight of 329.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea is sourced from PubChem (CID 78896585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).