1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2,4-difluorophenyl)urea

C23H24BrF2N5O2 — CID 11497283

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2,4-difluorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCCC1
InChIInChI=1S/C23H24BrF2N5O2/c1-30-22(18(24)14-27-30)17-13-16(5-7-21(17)33-11-10-31-8-2-3-9-31)28-23(32)29-20-6-4-15(25)12-19(20)26/h4-7,12-14H,2-3,8-11H2,1H3,(H2,28,29,32)
InChIKeyBSQFNDXZHSFKMX-UHFFFAOYSA-N
MW520.38 g/mol
LogP5.25
Rot. Bonds7

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2,4-difluorophenyl)urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 11497283) has the molecular formula C23H24BrF2N5O2 and a molecular weight of 520.38 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2,4-difluorophenyl)urea
PubChem CID11497283
Molecular FormulaC23H24BrF2N5O2
Molecular Weight520.38 g/mol
Exact Mass519.11
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2,4-difluorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCCC1
InChIInChI=1S/C23H24BrF2N5O2/c1-30-22(18(24)14-27-30)17-13-16(5-7-21(17)33-11-10-31-8-2-3-9-31)28-23(32)29-20-6-4-15(25)12-19(20)26/h4-7,12-14H,2-3,8-11H2,1H3,(H2,28,29,32)
InChIKeyBSQFNDXZHSFKMX-UHFFFAOYSA-N
XLogP5.25
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.38
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2,4-difluorophenyl)urea (CID 11497283) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2,4-difluorophenyl)urea is Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCCC1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is BSQFNDXZHSFKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF2N5O2/c1-30-22(18(24)14-27-30)17-13-16(5-7-21(17)33-11-10-31-8-2-3-9-31)28-23(32)29-20-6-4-15(25)12-19(20)26/h4-7,12-14H,2-3,8-11H2,1H3,(H2,28,29,32).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2,4-difluorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 520.38 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 11497283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).