1-[2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C24H26F3N5O — CID 129080549

IUPAC1-[2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCc1ccc(-n2nccc2NC(=O)NC2CN(CC(F)(F)F)CC2c2ccccc2)cc1C
InChIInChI=1S/C24H26F3N5O/c1-16-8-9-19(12-17(16)2)32-22(10-11-28-32)30-23(33)29-21-14-31(15-24(25,26)27)13-20(21)18-6-4-3-5-7-18/h3-12,20-21H,13-15H2,1-2H3,(H2,29,30,33)
InChIKeyFDWZTSACINLTKE-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.64
Rot. Bonds5

About 1-[2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 129080549) has the molecular formula C24H26F3N5O and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID129080549
Molecular FormulaC24H26F3N5O
Molecular Weight457.50 g/mol
Exact Mass457.21
IUPAC Name1-[2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCc1ccc(-n2nccc2NC(=O)NC2CN(CC(F)(F)F)CC2c2ccccc2)cc1C
InChIInChI=1S/C24H26F3N5O/c1-16-8-9-19(12-17(16)2)32-22(10-11-28-32)30-23(33)29-21-14-31(15-24(25,26)27)13-20(21)18-6-4-3-5-7-18/h3-12,20-21H,13-15H2,1-2H3,(H2,29,30,33)
InChIKeyFDWZTSACINLTKE-UHFFFAOYSA-N
XLogP4.64
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 129080549) is 1-[2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is Cc1ccc(-n2nccc2NC(=O)NC2CN(CC(F)(F)F)CC2c2ccccc2)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is FDWZTSACINLTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O/c1-16-8-9-19(12-17(16)2)32-22(10-11-28-32)30-23(33)29-21-14-31(15-24(25,26)27)13-20(21)18-6-4-3-5-7-18/h3-12,20-21H,13-15H2,1-2H3,(H2,29,30,33).
What are the key properties of 1-[2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 457.50 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenyl)pyrazol-3-yl]-3-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 129080549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).