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

C19H18BrFN4O2 — CID 2956337

IUPAC1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)cc1
InChIInChI=1S/C19H18BrFN4O2/c1-2-27-16-9-7-15(8-10-16)22-19(26)23-18-17(20)12-25(24-18)11-13-3-5-14(21)6-4-13/h3-10,12H,2,11H2,1H3,(H2,22,23,24,26)
InChIKeyBPWILSWFRZNKDY-UHFFFAOYSA-N
MW433.28 g/mol
LogP4.88
Rot. Bonds6

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

1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)urea (PubChem CID 2956337) has the molecular formula C19H18BrFN4O2 and a molecular weight of 433.28 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)urea
PubChem CID2956337
Molecular FormulaC19H18BrFN4O2
Molecular Weight433.28 g/mol
Exact Mass432.06
IUPAC Name1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)cc1
InChIInChI=1S/C19H18BrFN4O2/c1-2-27-16-9-7-15(8-10-16)22-19(26)23-18-17(20)12-25(24-18)11-13-3-5-14(21)6-4-13/h3-10,12H,2,11H2,1H3,(H2,22,23,24,26)
InChIKeyBPWILSWFRZNKDY-UHFFFAOYSA-N
XLogP4.88
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Nelotanserin
CID 11683556
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3,5-difluoro-phenyl)urea
CID 11154832
1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-3-(2,4-difluorophenyl)urea
CID 11497283
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(2-fluoro-phenyl)-urea
CID 11531833
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-fluoro-phenyl)-urea
CID 11567937
1-[3-(4-Bromo-2-isopropyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 11719283
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 11750471
1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-3-(4-fluorophenyl)urea
CID 45486671
1-(4-(2-(diethylamino)ethoxy)-3-(1-methyl-1H-pyrazol-5-yl)phenyl)-3-(4-fluorophenyl)urea
CID 45486732
1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-phenoxy-phenyl)-urea
CID 17941443
1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-[4-(pyridin-4-ylmethoxy)-phenyl]-urea
CID 17941464
1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-p-tolyloxy-phenyl)-urea
CID 44286077

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)urea (CID 2956337) is 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)cc1.
What is the InChIKey of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)urea?
The InChIKey is BPWILSWFRZNKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4O2/c1-2-27-16-9-7-15(8-10-16)22-19(26)23-18-17(20)12-25(24-18)11-13-3-5-14(21)6-4-13/h3-10,12H,2,11H2,1H3,(H2,22,23,24,26).
What are the key properties of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)urea?
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)urea has a molecular weight of 433.28 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 2956337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).