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

C23H25BrFN5O2 — CID 45486671

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-fluorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2)ccc1OCCN1CCCC1
InChIInChI=1S/C23H25BrFN5O2/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)
InChIKeyNNAQQWKMWYGTDJ-UHFFFAOYSA-N
MW502.39 g/mol
LogP5.11
Rot. Bonds7

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-fluorophenyl)urea (PubChem CID 45486671) has the molecular formula C23H25BrFN5O2 and a molecular weight of 502.39 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-fluorophenyl)urea
PubChem CID45486671
Molecular FormulaC23H25BrFN5O2
Molecular Weight502.39 g/mol
Exact Mass501.12
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-fluorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2)ccc1OCCN1CCCC1
InChIInChI=1S/C23H25BrFN5O2/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)
InChIKeyNNAQQWKMWYGTDJ-UHFFFAOYSA-N
XLogP5.11
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.39
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-2-methyl-2H-pyrazol-3-yl)-4-ethoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11166827
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11247569
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-cyano-phenyl)-urea
CID 11258838
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-chloro-2-trifluoromethyl-phenyl)-urea
CID 11283484
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-bromo-phenyl)-urea
CID 11294575
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-isopropoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11328744
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-trifluoromethyl-phenyl)urea
CID 11374796
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-Chloro-phenyl)-urea
CID 11453346
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-(4-Chloro-3-trifluoromethyl-phenyl)-urea
CID 11519011

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-fluorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-fluorophenyl)urea (CID 45486671) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-fluorophenyl)urea is Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2)ccc1OCCN1CCCC1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is NNAQQWKMWYGTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFN5O2/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-fluorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 502.39 g/mol, XLogP of 5.11, 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-fluorophenyl)urea is sourced from PubChem (CID 45486671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).