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

C23H25BrClN5O2 — CID 11627746

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
InChIInChI=1S/C23H25BrClN5O2/c1-29-22(20(24)15-26-29)19-14-18(28-23(31)27-17-6-4-16(25)5-7-17)8-9-21(19)32-13-12-30-10-2-3-11-30/h4-9,14-15H,2-3,10-13H2,1H3,(H2,27,28,31)
InChIKeyGFRJMFXDXSQXNX-UHFFFAOYSA-N
MW518.84 g/mol
LogP5.62
Rot. Bonds7

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea (PubChem CID 11627746) has the molecular formula C23H25BrClN5O2 and a molecular weight of 518.84 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
PubChem CID11627746
Molecular FormulaC23H25BrClN5O2
Molecular Weight518.84 g/mol
Exact Mass517.09
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
InChIInChI=1S/C23H25BrClN5O2/c1-29-22(20(24)15-26-29)19-14-18(28-23(31)27-17-6-4-16(25)5-7-17)8-9-21(19)32-13-12-30-10-2-3-11-30/h4-9,14-15H,2-3,10-13H2,1H3,(H2,27,28,31)
InChIKeyGFRJMFXDXSQXNX-UHFFFAOYSA-N
XLogP5.62
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.84
LogP ≤ 55.62
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-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea (CID 11627746) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea is Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea?
The InChIKey is GFRJMFXDXSQXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN5O2/c1-29-22(20(24)15-26-29)19-14-18(28-23(31)27-17-6-4-16(25)5-7-17)8-9-21(19)32-13-12-30-10-2-3-11-30/h4-9,14-15H,2-3,10-13H2,1H3,(H2,27,28,31).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 518.84 g/mol, XLogP of 5.62, 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-(4-chlorophenyl)urea is sourced from PubChem (CID 11627746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).