1-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

C17H23FN4O2 — CID 71856025

IUPAC1-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1cnn(-c2ccccc2F)c1
InChIInChI=1S/C17H23FN4O2/c1-12(23)8-17(2,3)11-19-16(24)21-13-9-20-22(10-13)15-7-5-4-6-14(15)18/h4-7,9-10,12,23H,8,11H2,1-3H3,(H2,19,21,24)
InChIKeyDKUMRYKYOYAFEE-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.93
Rot. Bonds6

About 1-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 71856025) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID71856025
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name1-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1cnn(-c2ccccc2F)c1
InChIInChI=1S/C17H23FN4O2/c1-12(23)8-17(2,3)11-19-16(24)21-13-9-20-22(10-13)15-7-5-4-6-14(15)18/h4-7,9-10,12,23H,8,11H2,1-3H3,(H2,19,21,24)
InChIKeyDKUMRYKYOYAFEE-UHFFFAOYSA-N
XLogP2.93
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 71856025) is 1-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)Nc1cnn(-c2ccccc2F)c1.
What is the InChIKey of 1-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is DKUMRYKYOYAFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-12(23)8-17(2,3)11-19-16(24)21-13-9-20-22(10-13)15-7-5-4-6-14(15)18/h4-7,9-10,12,23H,8,11H2,1-3H3,(H2,19,21,24).
What are the key properties of 1-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 334.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 71856025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).