1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-(3-methylphenyl)urea

C13H14BrN5O2 — CID 1008073

IUPAC1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NNC(=O)c2nn(C)cc2Br)c1
InChIInChI=1S/C13H14BrN5O2/c1-8-4-3-5-9(6-8)15-13(21)17-16-12(20)11-10(14)7-19(2)18-11/h3-7H,1-2H3,(H,16,20)(H2,15,17,21)
InChIKeyBYTQBRVGEIBZDR-UHFFFAOYSA-N
MW352.19 g/mol
LogP1.96
Rot. Bonds2

About 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-(3-methylphenyl)urea

1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-(3-methylphenyl)urea (PubChem CID 1008073) has the molecular formula C13H14BrN5O2 and a molecular weight of 352.19 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-(3-methylphenyl)urea
PubChem CID1008073
Molecular FormulaC13H14BrN5O2
Molecular Weight352.19 g/mol
Exact Mass351.03
IUPAC Name1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NNC(=O)c2nn(C)cc2Br)c1
InChIInChI=1S/C13H14BrN5O2/c1-8-4-3-5-9(6-8)15-13(21)17-16-12(20)11-10(14)7-19(2)18-11/h3-7H,1-2H3,(H,16,20)(H2,15,17,21)
InChIKeyBYTQBRVGEIBZDR-UHFFFAOYSA-N
XLogP1.96
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-N,4-N-bis(3-methylphenyl)pyrazole-3,4-dicarboxamide
CID 29097602
4-bromo-N-(3,5-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 903278
4-bromo-N-(3,4-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 835667
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960
4-bromo-N-(2,5-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 19262777
1-benzamido-3-(3-methylphenyl)urea
CID 19798346
4-bromo-N-(2,3-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 19262689
1-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-(3-methylphenyl)urea
CID 104593006
1-(4-cyano-1-methylpyrazol-3-yl)-3-(3-methylphenyl)urea
CID 104593236
4-bromo-1-methyl-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19262728
2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid
CID 1214119
4-bromo-1-methyl-N-pyrimidin-2-ylpyrazole-3-carboxamide
CID 19577614

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-(3-methylphenyl)urea (CID 1008073) is 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NNC(=O)c2nn(C)cc2Br)c1.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-(3-methylphenyl)urea?
The InChIKey is BYTQBRVGEIBZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O2/c1-8-4-3-5-9(6-8)15-13(21)17-16-12(20)11-10(14)7-19(2)18-11/h3-7H,1-2H3,(H,16,20)(H2,15,17,21).
What are the key properties of 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-(3-methylphenyl)urea?
1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-(3-methylphenyl)urea has a molecular weight of 352.19 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-(3-methylphenyl)urea is sourced from PubChem (CID 1008073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).