1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea

C16H21FN4O2 — CID 111457977

IUPAC1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
SMILESCn1cc(C(C)(O)CNC(=O)NCCc2cccc(F)c2)cn1
InChIInChI=1S/C16H21FN4O2/c1-16(23,13-9-20-21(2)10-13)11-19-15(22)18-7-6-12-4-3-5-14(17)8-12/h3-5,8-10,23H,6-7,11H2,1-2H3,(H2,18,19,22)
InChIKeyYEPUBPKLYDNJRJ-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.31
Rot. Bonds6

About 1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea

1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (PubChem CID 111457977) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
PubChem CID111457977
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
SMILESCn1cc(C(C)(O)CNC(=O)NCCc2cccc(F)c2)cn1
InChIInChI=1S/C16H21FN4O2/c1-16(23,13-9-20-21(2)10-13)11-19-15(22)18-7-6-12-4-3-5-14(17)8-12/h3-5,8-10,23H,6-7,11H2,1-2H3,(H2,18,19,22)
InChIKeyYEPUBPKLYDNJRJ-UHFFFAOYSA-N
XLogP1.31
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-ethylphenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458114
1-[2-(3-fluorophenyl)ethyl]-3-(2-hydroxy-2-phenylpropyl)urea
CID 111334518
1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 111334591
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(3-methoxyphenyl)propanamide
CID 111458568
1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458897
1-(3-chlorophenyl)-3-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 96508358
3-(3-fluorophenyl)-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide
CID 91785576
5-fluoro-2-hydroxy-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111664836
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-prop-2-ynylurea
CID 111457956
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-phenylbutyl)urea
CID 111459062
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457906
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea
CID 111458011

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (CID 111457977) is 1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is Cn1cc(C(C)(O)CNC(=O)NCCc2cccc(F)c2)cn1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The InChIKey is YEPUBPKLYDNJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-16(23,13-9-20-21(2)10-13)11-19-15(22)18-7-6-12-4-3-5-14(17)8-12/h3-5,8-10,23H,6-7,11H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea has a molecular weight of 320.37 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 111457977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).