1-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea

C17H15BrFN5O — CID 86967357

IUPAC1-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea
SMILESO=C(NCc1cccc(-n2cccn2)c1)NNc1ccc(F)cc1Br
InChIInChI=1S/C17H15BrFN5O/c18-15-10-13(19)5-6-16(15)22-23-17(25)20-11-12-3-1-4-14(9-12)24-8-2-7-21-24/h1-10,22H,11H2,(H2,20,23,25)
InChIKeyGIDKLRGCNGEBRV-UHFFFAOYSA-N
MW404.24 g/mol
LogP3.60
Rot. Bonds5

About 1-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea

1-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 86967357) has the molecular formula C17H15BrFN5O and a molecular weight of 404.24 g/mol. Its IUPAC name is 1-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea
PubChem CID86967357
Molecular FormulaC17H15BrFN5O
Molecular Weight404.24 g/mol
Exact Mass403.04
IUPAC Name1-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea
SMILESO=C(NCc1cccc(-n2cccn2)c1)NNc1ccc(F)cc1Br
InChIInChI=1S/C17H15BrFN5O/c18-15-10-13(19)5-6-16(15)22-23-17(25)20-11-12-3-1-4-14(9-12)24-8-2-7-21-24/h1-10,22H,11H2,(H2,20,23,25)
InChIKeyGIDKLRGCNGEBRV-UHFFFAOYSA-N
XLogP3.60
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 53.60
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-(2-bromo-4-fluoroanilino)-3-[(3-nitrophenyl)methyl]urea
CID 86856486
1-(2-naphthalen-1-yloxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 86966925
N-[(3-pyrazol-1-ylphenyl)methyl]-2-(2,3,6-trifluorophenyl)acetamide
CID 29183806
4-fluoro-2-[(4-methoxybenzoyl)amino]-N-[(3-pyrazol-1-ylphenyl)methyl]benzamide
CID 86966161
4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide
CID 86967117
1-(2-bromo-4-fluorophenyl)-3-[[3-(dimethylamino)phenyl]methyl]urea
CID 51129478
N-benzyl-3-pyrazol-1-ylbenzamide
CID 110698131
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 86966924
2-(3-fluorophenyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]acetamide
CID 39189076
2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 107632988
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 86967080
N-(2-bromo-4-fluorophenyl)-2-pyrazol-1-ylbenzamide
CID 87004304

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea (CID 86967357) is 1-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea is O=C(NCc1cccc(-n2cccn2)c1)NNc1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is GIDKLRGCNGEBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN5O/c18-15-10-13(19)5-6-16(15)22-23-17(25)20-11-12-3-1-4-14(9-12)24-8-2-7-21-24/h1-10,22H,11H2,(H2,20,23,25).
What are the key properties of 1-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
1-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea has a molecular weight of 404.24 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluoroanilino)-3-[(3-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 86967357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).