1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C24H26F3N5O — CID 118128618

IUPAC1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CC(F)(F)F)C[C@H]2c2ccccc2)c1C
InChIInChI=1S/C24H26F3N5O/c1-16-17(2)30-32(19-11-7-4-8-12-19)22(16)29-23(33)28-21-14-31(15-24(25,26)27)13-20(21)18-9-5-3-6-10-18/h3-12,20-21H,13-15H2,1-2H3,(H2,28,29,33)/t20-,21+/m0/s1
InChIKeyPLOFPOGLZDCQJF-LEWJYISDSA-N
MW457.50 g/mol
LogP4.64
Rot. Bonds5

About 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 118128618) has the molecular formula C24H26F3N5O and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID118128618
Molecular FormulaC24H26F3N5O
Molecular Weight457.50 g/mol
Exact Mass457.21
IUPAC Name1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CC(F)(F)F)C[C@H]2c2ccccc2)c1C
InChIInChI=1S/C24H26F3N5O/c1-16-17(2)30-32(19-11-7-4-8-12-19)22(16)29-23(33)28-21-14-31(15-24(25,26)27)13-20(21)18-9-5-3-6-10-18/h3-12,20-21H,13-15H2,1-2H3,(H2,28,29,33)/t20-,21+/m0/s1
InChIKeyPLOFPOGLZDCQJF-LEWJYISDSA-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-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 118128618) is 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is Cc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CC(F)(F)F)C[C@H]2c2ccccc2)c1C.
What is the InChIKey of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is PLOFPOGLZDCQJF-LEWJYISDSA-N. The full InChI is InChI=1S/C24H26F3N5O/c1-16-17(2)30-32(19-11-7-4-8-12-19)22(16)29-23(33)28-21-14-31(15-24(25,26)27)13-20(21)18-9-5-3-6-10-18/h3-12,20-21H,13-15H2,1-2H3,(H2,28,29,33)/t20-,21+/m0/s1.
What are the key properties of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-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-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 118128618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).