1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C25H29BrFN5O3 — CID 123935806

IUPAC1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(Br)c(COC)nn2-c2ccccc2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C25H29BrFN5O3/c1-34-13-12-31-14-20(17-8-10-18(27)11-9-17)21(15-31)28-25(33)29-24-23(26)22(16-35-2)30-32(24)19-6-4-3-5-7-19/h3-11,20-21H,12-16H2,1-2H3,(H2,28,29,33)
InChIKeyNJPZHKLHMCIDRV-UHFFFAOYSA-N
MW546.44 g/mol
LogP4.16
Rot. Bonds9

About 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 123935806) has the molecular formula C25H29BrFN5O3 and a molecular weight of 546.44 g/mol. Its IUPAC name is 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID123935806
Molecular FormulaC25H29BrFN5O3
Molecular Weight546.44 g/mol
Exact Mass545.14
IUPAC Name1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(Br)c(COC)nn2-c2ccccc2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C25H29BrFN5O3/c1-34-13-12-31-14-20(17-8-10-18(27)11-9-17)21(15-31)28-25(33)29-24-23(26)22(16-35-2)30-32(24)19-6-4-3-5-7-19/h3-11,20-21H,12-16H2,1-2H3,(H2,28,29,33)
InChIKeyNJPZHKLHMCIDRV-UHFFFAOYSA-N
XLogP4.16
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.44
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041078
1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 123368487
1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041525
1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 118128729
1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea
CID 118129073
1-[4-chloro-3-(2-hydroxypropoxy)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 118128451
1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
CID 118128502
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(hydroxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
CID 71041069
1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 123176766
1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 118128544
ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate
CID 71041432
1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;dihydrochloride
CID 118128916

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 123935806) is 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1CC(NC(=O)Nc2c(Br)c(COC)nn2-c2ccccc2)C(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is NJPZHKLHMCIDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrFN5O3/c1-34-13-12-31-14-20(17-8-10-18(27)11-9-17)21(15-31)28-25(33)29-24-23(26)22(16-35-2)30-32(24)19-6-4-3-5-7-19/h3-11,20-21H,12-16H2,1-2H3,(H2,28,29,33).
What are the key properties of 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 546.44 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 123935806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).