1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea

C24H26F3N5O3 — CID 71041571

IUPAC1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(=O)[nH]n2-c2ccccc2)[C@H](c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C24H26F3N5O3/c1-14-22(32(30-23(14)33)16-6-4-3-5-7-16)29-24(34)28-20-13-31(8-9-35-2)12-17(20)15-10-18(25)21(27)19(26)11-15/h3-7,10-11,17,20H,8-9,12-13H2,1-2H3,(H,30,33)(H2,28,29,34)/t17-,20+/m0/s1
InChIKeyYWWGXKZIBWIKLW-FXAWDEMLSA-N
MW489.50 g/mol
LogP3.13
Rot. Bonds7

About 1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea

1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea (PubChem CID 71041571) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea
PubChem CID71041571
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Name1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(=O)[nH]n2-c2ccccc2)[C@H](c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C24H26F3N5O3/c1-14-22(32(30-23(14)33)16-6-4-3-5-7-16)29-24(34)28-20-13-31(8-9-35-2)12-17(20)15-10-18(25)21(27)19(26)11-15/h3-7,10-11,17,20H,8-9,12-13H2,1-2H3,(H,30,33)(H2,28,29,34)/t17-,20+/m0/s1
InChIKeyYWWGXKZIBWIKLW-FXAWDEMLSA-N
XLogP3.13
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea?
The IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea (CID 71041571) is 1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea?
The canonical SMILES for 1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(=O)[nH]n2-c2ccccc2)[C@H](c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea?
The InChIKey is YWWGXKZIBWIKLW-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-14-22(32(30-23(14)33)16-6-4-3-5-7-16)29-24(34)28-20-13-31(8-9-35-2)12-17(20)15-10-18(25)21(27)19(26)11-15/h3-7,10-11,17,20H,8-9,12-13H2,1-2H3,(H,30,33)(H2,28,29,34)/t17-,20+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea?
1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea has a molecular weight of 489.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea is sourced from PubChem (CID 71041571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).