1-(4-bromo-2-fluorophenyl)-3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]urea

C16H20BrFN4O — CID 20964005

IUPAC1-(4-bromo-2-fluorophenyl)-3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]urea
SMILESCCn1nc(C)c(CCNC(=O)Nc2ccc(Br)cc2F)c1C
InChIInChI=1S/C16H20BrFN4O/c1-4-22-11(3)13(10(2)21-22)7-8-19-16(23)20-15-6-5-12(17)9-14(15)18/h5-6,9H,4,7-8H2,1-3H3,(H2,19,20,23)
InChIKeyZVRYXTRUYLSUBP-UHFFFAOYSA-N
MW383.27 g/mol
LogP3.79
Rot. Bonds5

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

1-(4-bromo-2-fluorophenyl)-3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]urea (PubChem CID 20964005) has the molecular formula C16H20BrFN4O and a molecular weight of 383.27 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]urea
PubChem CID20964005
Molecular FormulaC16H20BrFN4O
Molecular Weight383.27 g/mol
Exact Mass382.08
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]urea
SMILESCCn1nc(C)c(CCNC(=O)Nc2ccc(Br)cc2F)c1C
InChIInChI=1S/C16H20BrFN4O/c1-4-22-11(3)13(10(2)21-22)7-8-19-16(23)20-15-6-5-12(17)9-14(15)18/h5-6,9H,4,7-8H2,1-3H3,(H2,19,20,23)
InChIKeyZVRYXTRUYLSUBP-UHFFFAOYSA-N
XLogP3.79
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea
CID 44589665
N-(4-bromophenyl)-3-tert-butyl-5-ethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide
CID 72204684
N-(3-bromo-2-fluorophenyl)-3-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121443438
3-(2-Ethylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 16010030
N-(2,4-difluorophenyl)-N'-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]urea
CID 2956297
1-[2-(Trifluoromethyl)phenyl]-3-[2-(1,3,5-trimethyl-1H-pyrazol-4-YL)ethyl]urea
CID 16028480
1-(4-Bromo-3-methylphenyl)-3-methyl-3-[2-(1,3,5-trimethyl-1H-pyrazol-4-YL)ethyl]urea
CID 16028514
1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 25390040
1-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-propan-2-ylurea
CID 25390041
1-[1-Benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea
CID 118715844
1-[(4-Bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea
CID 2819223
1-(4-Ethylphenyl)-3-[2-(1,3,5-trimethyl-1H-pyrazol-4-YL)ethyl]urea
CID 16028440

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]urea (CID 20964005) is 1-(4-bromo-2-fluorophenyl)-3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]urea is CCn1nc(C)c(CCNC(=O)Nc2ccc(Br)cc2F)c1C.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is ZVRYXTRUYLSUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN4O/c1-4-22-11(3)13(10(2)21-22)7-8-19-16(23)20-15-6-5-12(17)9-14(15)18/h5-6,9H,4,7-8H2,1-3H3,(H2,19,20,23).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]urea?
1-(4-bromo-2-fluorophenyl)-3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 383.27 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 20964005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).