1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea

C20H17BrF2N4O — CID 118715844

IUPAC1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea
SMILESO=C(Nc1ccc(Br)cc1)Nc1cc(C2CC2(F)F)nn1Cc1ccccc1
InChIInChI=1S/C20H17BrF2N4O/c21-14-6-8-15(9-7-14)24-19(28)25-18-10-17(16-11-20(16,22)23)26-27(18)12-13-4-2-1-3-5-13/h1-10,16H,11-12H2,(H2,24,25,28)
InChIKeyDFWQXJGFAXOQFL-UHFFFAOYSA-N
MW447.28 g/mol
LogP5.46
Rot. Bonds5

About 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea

1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea (PubChem CID 118715844) has the molecular formula C20H17BrF2N4O and a molecular weight of 447.28 g/mol. Its IUPAC name is 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea.

Molecular Properties

Compound Name1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea
PubChem CID118715844
Molecular FormulaC20H17BrF2N4O
Molecular Weight447.28 g/mol
Exact Mass446.06
IUPAC Name1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea
SMILESO=C(Nc1ccc(Br)cc1)Nc1cc(C2CC2(F)F)nn1Cc1ccccc1
InChIInChI=1S/C20H17BrF2N4O/c21-14-6-8-15(9-7-14)24-19(28)25-18-10-17(16-11-20(16,22)23)26-27(18)12-13-4-2-1-3-5-13/h1-10,16H,11-12H2,(H2,24,25,28)
InChIKeyDFWQXJGFAXOQFL-UHFFFAOYSA-N
XLogP5.46
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.28
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea?
The IUPAC name of 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea (CID 118715844) is 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea.
What is the SMILES notation for 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea?
The canonical SMILES for 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea is O=C(Nc1ccc(Br)cc1)Nc1cc(C2CC2(F)F)nn1Cc1ccccc1.
What is the InChIKey of 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea?
The InChIKey is DFWQXJGFAXOQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N4O/c21-14-6-8-15(9-7-14)24-19(28)25-18-10-17(16-11-20(16,22)23)26-27(18)12-13-4-2-1-3-5-13/h1-10,16H,11-12H2,(H2,24,25,28).
What are the key properties of 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea?
1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea has a molecular weight of 447.28 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-bromophenyl)urea is sourced from PubChem (CID 118715844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).