1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea

C15H21BrN4O2 — CID 86999467

IUPAC1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea
SMILESCc1cc(C)n(CCCNC(=O)N(C)Cc2ccc(Br)o2)n1
InChIInChI=1S/C15H21BrN4O2/c1-11-9-12(2)20(18-11)8-4-7-17-15(21)19(3)10-13-5-6-14(16)22-13/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,21)
InChIKeyWPRBBUURUMGNQZ-UHFFFAOYSA-N
MW369.26 g/mol
LogP3.09
Rot. Bonds6

About 1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea

1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea (PubChem CID 86999467) has the molecular formula C15H21BrN4O2 and a molecular weight of 369.26 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea.

Molecular Properties

Compound Name1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea
PubChem CID86999467
Molecular FormulaC15H21BrN4O2
Molecular Weight369.26 g/mol
Exact Mass368.08
IUPAC Name1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea
SMILESCc1cc(C)n(CCCNC(=O)N(C)Cc2ccc(Br)o2)n1
InChIInChI=1S/C15H21BrN4O2/c1-11-9-12(2)20(18-11)8-4-7-17-15(21)19(3)10-13-5-6-14(16)22-13/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,21)
InChIKeyWPRBBUURUMGNQZ-UHFFFAOYSA-N
XLogP3.09
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea
CID 86998900
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 86912648
N-[(5-bromofuran-2-yl)methyl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 91938717
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea
CID 119058607
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
2-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 19517837
5-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-benzofuran-2-carboxamide
CID 35760932
5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]furan-2-carboxylic acid
CID 114536261
ethyl N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]-N-methylcarbamate
CID 51081607
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-hydroxybenzamide
CID 103830443

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea?
The IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea (CID 86999467) is 1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea.
What is the SMILES notation for 1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea?
The canonical SMILES for 1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea is Cc1cc(C)n(CCCNC(=O)N(C)Cc2ccc(Br)o2)n1.
What is the InChIKey of 1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea?
The InChIKey is WPRBBUURUMGNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O2/c1-11-9-12(2)20(18-11)8-4-7-17-15(21)19(3)10-13-5-6-14(16)22-13/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,21).
What are the key properties of 1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea?
1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea has a molecular weight of 369.26 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea is sourced from PubChem (CID 86999467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).