1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea

C14H17BrN4O — CID 47375852

IUPAC1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCc1cc(Br)cc(C)c1NC(=O)NCc1cnn(C)c1
InChIInChI=1S/C14H17BrN4O/c1-9-4-12(15)5-10(2)13(9)18-14(20)16-6-11-7-17-19(3)8-11/h4-5,7-8H,6H2,1-3H3,(H2,16,18,20)
InChIKeyVSVCMWTYEMLSLC-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.12
Rot. Bonds3

About 1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea

1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 47375852) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID47375852
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCc1cc(Br)cc(C)c1NC(=O)NCc1cnn(C)c1
InChIInChI=1S/C14H17BrN4O/c1-9-4-12(15)5-10(2)13(9)18-14(20)16-6-11-7-17-19(3)8-11/h4-5,7-8H,6H2,1-3H3,(H2,16,18,20)
InChIKeyVSVCMWTYEMLSLC-UHFFFAOYSA-N
XLogP3.12
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292435
1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxyethyl)urea
CID 47237413
2-[2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]phenyl]acetic acid
CID 62534232
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
5-bromo-N-[(1-methylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 39891817
3-(4-bromopyrazol-1-yl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 19564654
2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82820912
1-[5-chloro-2-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 56793753
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 71856953
1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 166256283
5-bromo-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-2-amine
CID 115773970
1-cyclohexyl-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 2932925

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 47375852) is 1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea is Cc1cc(Br)cc(C)c1NC(=O)NCc1cnn(C)c1.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is VSVCMWTYEMLSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-9-4-12(15)5-10(2)13(9)18-14(20)16-6-11-7-17-19(3)8-11/h4-5,7-8H,6H2,1-3H3,(H2,16,18,20).
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 337.22 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 47375852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).