1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

C17H23BrN4O — CID 86931519

IUPAC1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1CCNC(=O)NC(C)c1cccc(Br)c1
InChIInChI=1S/C17H23BrN4O/c1-11(14-6-5-7-15(18)10-14)20-17(23)19-9-8-16-12(2)21-22(4)13(16)3/h5-7,10-11H,8-9H2,1-4H3,(H2,19,20,23)
InChIKeyQOPYURCQKJSIJA-UHFFFAOYSA-N
MW379.30 g/mol
LogP3.40
Rot. Bonds5

About 1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 86931519) has the molecular formula C17H23BrN4O and a molecular weight of 379.30 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID86931519
Molecular FormulaC17H23BrN4O
Molecular Weight379.30 g/mol
Exact Mass378.11
IUPAC Name1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1CCNC(=O)NC(C)c1cccc(Br)c1
InChIInChI=1S/C17H23BrN4O/c1-11(14-6-5-7-15(18)10-14)20-17(23)19-9-8-16-12(2)21-22(4)13(16)3/h5-7,10-11H,8-9H2,1-4H3,(H2,19,20,23)
InChIKeyQOPYURCQKJSIJA-UHFFFAOYSA-N
XLogP3.40
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-propan-2-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 110747749
1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 97065175
1-[(2R,4S)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 97065174
3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
CID 54967412
1-(3-methylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine
CID 75423044
(1R)-1-(3-methylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine
CID 97318747
1-[(R)-cyclobutyl(phenyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 95318618
1-(3-hydroxybutyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 111337217
1-(3-hydroxy-4-methylpentyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 111504916
3-amino-3-phenyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 119950099
4-[(3-bromobenzoyl)amino]-2-hydroxy-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 112824282
6-bromo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1-benzofuran-2-carboxamide
CID 112530111

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 86931519) is 1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is Cc1nn(C)c(C)c1CCNC(=O)NC(C)c1cccc(Br)c1.
What is the InChIKey of 1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is QOPYURCQKJSIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O/c1-11(14-6-5-7-15(18)10-14)20-17(23)19-9-8-16-12(2)21-22(4)13(16)3/h5-7,10-11H,8-9H2,1-4H3,(H2,19,20,23).
What are the key properties of 1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 379.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 86931519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).