1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea

C16H21FN4O2 — CID 111107528

IUPAC1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)Nc1cc(F)ccc1-n1cccn1
InChIInChI=1S/C16H21FN4O2/c1-2-3-8-20(10-11-22)16(23)19-14-12-13(17)5-6-15(14)21-9-4-7-18-21/h4-7,9,12,22H,2-3,8,10-11H2,1H3,(H,19,23)
InChIKeyDAIKBVRRKOMDJM-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.64
Rot. Bonds7

About 1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea

1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea (PubChem CID 111107528) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea
PubChem CID111107528
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)Nc1cc(F)ccc1-n1cccn1
InChIInChI=1S/C16H21FN4O2/c1-2-3-8-20(10-11-22)16(23)19-14-12-13(17)5-6-15(14)21-9-4-7-18-21/h4-7,9,12,22H,2-3,8,10-11H2,1H3,(H,19,23)
InChIKeyDAIKBVRRKOMDJM-UHFFFAOYSA-N
XLogP2.64
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120402
1-butyl-3-(2,3-difluorophenyl)-1-(2-hydroxyethyl)urea
CID 110908507
3-(3-chloro-4-pyrazol-1-ylphenyl)-1-ethyl-1-(2-hydroxyethyl)urea
CID 110929101
4-fluoro-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
CID 61425387
1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea
CID 111475231
1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111424921
1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea
CID 110896952
3-(2-chloro-5-fluorophenyl)-1-ethyl-1-(2-hydroxyethyl)urea
CID 110930823
3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120739
1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(2-hydroxycyclohexyl)urea
CID 111107523
3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120524
1-(3-aminopropyl)-3-(2,4-difluorophenyl)-1-propylurea
CID 43288499

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea (CID 111107528) is 1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea is CCCCN(CCO)C(=O)Nc1cc(F)ccc1-n1cccn1.
What is the InChIKey of 1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea?
The InChIKey is DAIKBVRRKOMDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-2-3-8-20(10-11-22)16(23)19-14-12-13(17)5-6-15(14)21-9-4-7-18-21/h4-7,9,12,22H,2-3,8,10-11H2,1H3,(H,19,23).
What are the key properties of 1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea?
1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea has a molecular weight of 320.37 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(5-fluoro-2-pyrazol-1-ylphenyl)-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 111107528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).