1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea

C17H14BrFN4O — CID 2209925

IUPAC1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C17H14BrFN4O/c18-13-6-4-12(5-7-13)10-23-11-16(9-20-23)22-17(24)21-15-3-1-2-14(19)8-15/h1-9,11H,10H2,(H2,21,22,24)
InChIKeyLZROPLZFRWLXRN-UHFFFAOYSA-N
MW389.23 g/mol
LogP4.48
Rot. Bonds4

About 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea

1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea (PubChem CID 2209925) has the molecular formula C17H14BrFN4O and a molecular weight of 389.23 g/mol. Its IUPAC name is 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea
PubChem CID2209925
Molecular FormulaC17H14BrFN4O
Molecular Weight389.23 g/mol
Exact Mass388.03
IUPAC Name1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C17H14BrFN4O/c18-13-6-4-12(5-7-13)10-23-11-16(9-20-23)22-17(24)21-15-3-1-2-14(19)8-15/h1-9,11H,10H2,(H2,21,22,24)
InChIKeyLZROPLZFRWLXRN-UHFFFAOYSA-N
XLogP4.48
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea (CID 2209925) is 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)Nc1cnn(Cc2ccc(Br)cc2)c1.
What is the InChIKey of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea?
The InChIKey is LZROPLZFRWLXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4O/c18-13-6-4-12(5-7-13)10-23-11-16(9-20-23)22-17(24)21-15-3-1-2-14(19)8-15/h1-9,11H,10H2,(H2,21,22,24).
What are the key properties of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea?
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea has a molecular weight of 389.23 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 2209925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).