1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea

C12H12BrFN4O — CID 39854977

IUPAC1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea
SMILESO=C(NCCn1cc(Br)cn1)Nc1cccc(F)c1
InChIInChI=1S/C12H12BrFN4O/c13-9-7-16-18(8-9)5-4-15-12(19)17-11-3-1-2-10(14)6-11/h1-3,6-8H,4-5H2,(H2,15,17,19)
InChIKeyYRYFOCKTGZVDOS-UHFFFAOYSA-N
MW327.16 g/mol
LogP2.61
Rot. Bonds4

About 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea

1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea (PubChem CID 39854977) has the molecular formula C12H12BrFN4O and a molecular weight of 327.16 g/mol. Its IUPAC name is 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea
PubChem CID39854977
Molecular FormulaC12H12BrFN4O
Molecular Weight327.16 g/mol
Exact Mass326.02
IUPAC Name1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea
SMILESO=C(NCCn1cc(Br)cn1)Nc1cccc(F)c1
InChIInChI=1S/C12H12BrFN4O/c13-9-7-16-18(8-9)5-4-15-12(19)17-11-3-1-2-10(14)6-11/h1-3,6-8H,4-5H2,(H2,15,17,19)
InChIKeyYRYFOCKTGZVDOS-UHFFFAOYSA-N
XLogP2.61
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluorophenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea
CID 51102214
1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17300291
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea
CID 55696768
1-[2-(diethylamino)ethyl]-3-(3-fluorophenyl)urea
CID 44755798
1-(3-fluorophenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]urea
CID 51103649
N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylpropanamide
CID 47192808
2-(4-bromopyrazol-1-yl)-N-(3-methylphenyl)acetamide
CID 60865505
N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2,2-trifluoroacetamide
CID 19282850
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 17269871
1-(3-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231550
1-[2-[(3,5-dimethyl-4-pyridinyl)amino]ethyl]-3-(3-fluorophenyl)urea
CID 134359780
1-(3-aminobutyl)-3-(3-fluorophenyl)urea
CID 63253702

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea (CID 39854977) is 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea is O=C(NCCn1cc(Br)cn1)Nc1cccc(F)c1.
What is the InChIKey of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea?
The InChIKey is YRYFOCKTGZVDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O/c13-9-7-16-18(8-9)5-4-15-12(19)17-11-3-1-2-10(14)6-11/h1-3,6-8H,4-5H2,(H2,15,17,19).
What are the key properties of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea?
1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea has a molecular weight of 327.16 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 39854977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).