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

C14H17BrN4O — CID 20964064

IUPAC1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)c(C)c1CNC(=O)Nc1ccccc1Br
InChIInChI=1S/C14H17BrN4O/c1-9-11(10(2)19(3)18-9)8-16-14(20)17-13-7-5-4-6-12(13)15/h4-7H,8H2,1-3H3,(H2,16,17,20)
InChIKeyBMTNRRKBEFSYKS-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.12
Rot. Bonds3

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

1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (PubChem CID 20964064) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
PubChem CID20964064
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)c(C)c1CNC(=O)Nc1ccccc1Br
InChIInChI=1S/C14H17BrN4O/c1-9-11(10(2)19(3)18-9)8-16-14(20)17-13-7-5-4-6-12(13)15/h4-7H,8H2,1-3H3,(H2,16,17,20)
InChIKeyBMTNRRKBEFSYKS-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

1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 20964053
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-methylphenyl)urea
CID 20964116
N-(2-methylphenyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]acetamide
CID 78989578
phenyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 79036776
3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 79036382
1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 86797527
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 19282200
methyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 110731133
N-[(2-bromophenyl)methyl]-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30750044
(2S)-2-amino-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 79236660
2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 79237772
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793011

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (CID 20964064) is 1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is Cc1nn(C)c(C)c1CNC(=O)Nc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The InChIKey is BMTNRRKBEFSYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-9-11(10(2)19(3)18-9)8-16-14(20)17-13-7-5-4-6-12(13)15/h4-7H,8H2,1-3H3,(H2,16,17,20).
What are the key properties of 1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-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-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 20964064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).