1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C25H27ClF3N5O3 — CID 123368487

IUPAC1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(Cl)c(C(F)(F)CO)nn2-c2ccccc2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C25H27ClF3N5O3/c1-37-12-11-33-13-19(16-7-9-17(27)10-8-16)20(14-33)30-24(36)31-23-21(26)22(25(28,29)15-35)32-34(23)18-5-3-2-4-6-18/h2-10,19-20,35H,11-15H2,1H3,(H2,30,31,36)
InChIKeyHGMTYOFQBBUTJF-UHFFFAOYSA-N
MW537.97 g/mol
LogP3.98
Rot. Bonds9

About 1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 123368487) has the molecular formula C25H27ClF3N5O3 and a molecular weight of 537.97 g/mol. Its IUPAC name is 1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID123368487
Molecular FormulaC25H27ClF3N5O3
Molecular Weight537.97 g/mol
Exact Mass537.18
IUPAC Name1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(Cl)c(C(F)(F)CO)nn2-c2ccccc2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C25H27ClF3N5O3/c1-37-12-11-33-13-19(16-7-9-17(27)10-8-16)20(14-33)30-24(36)31-23-21(26)22(25(28,29)15-35)32-34(23)18-5-3-2-4-6-18/h2-10,19-20,35H,11-15H2,1H3,(H2,30,31,36)
InChIKeyHGMTYOFQBBUTJF-UHFFFAOYSA-N
XLogP3.98
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.97
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-hydroxypropoxy)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 118128451
1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 123935806
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-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
CID 118128502
1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71015382
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-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea
CID 71041567
5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 134213164
5-[[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 118128816
1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 118128926
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 71471061

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 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) is 1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1CC(NC(=O)Nc2c(Cl)c(C(F)(F)CO)nn2-c2ccccc2)C(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is HGMTYOFQBBUTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5O3/c1-37-12-11-33-13-19(16-7-9-17(27)10-8-16)20(14-33)30-24(36)31-23-21(26)22(25(28,29)15-35)32-34(23)18-5-3-2-4-6-18/h2-10,19-20,35H,11-15H2,1H3,(H2,30,31,36).
What are the key properties of 1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 537.97 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(1,1-difluoro-2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 123368487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).