3-[[hydroxy-[[1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]methyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one

C24H28F3N5O3 — CID 123215082

IUPAC3-[[hydroxy-[[1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]methyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one
SMILESCOCCN1CC(NC(O)Nc2c(C)c(=O)[nH]n2-c2ccccc2)C(c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C24H28F3N5O3/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/h3-7,10-11,17,20,24,28-29,34H,8-9,12-13H2,1-2H3,(H,30,33)
InChIKeyHFQWAXUTIABRGV-UHFFFAOYSA-N
MW491.51 g/mol
LogP2.28
Rot. Bonds9

About 3-[[hydroxy-[[1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]methyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one

3-[[hydroxy-[[1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]methyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one (PubChem CID 123215082) has the molecular formula C24H28F3N5O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is 3-[[hydroxy-[[1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]methyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-[[hydroxy-[[1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]methyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one
PubChem CID123215082
Molecular FormulaC24H28F3N5O3
Molecular Weight491.51 g/mol
Exact Mass491.21
IUPAC Name3-[[hydroxy-[[1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]methyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one
SMILESCOCCN1CC(NC(O)Nc2c(C)c(=O)[nH]n2-c2ccccc2)C(c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C24H28F3N5O3/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/h3-7,10-11,17,20,24,28-29,34H,8-9,12-13H2,1-2H3,(H,30,33)
InChIKeyHFQWAXUTIABRGV-UHFFFAOYSA-N
XLogP2.28
TPSA94.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[hydroxy-[[1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]methyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one?
The IUPAC name of 3-[[hydroxy-[[1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]methyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one (CID 123215082) is 3-[[hydroxy-[[1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]methyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-[[hydroxy-[[1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]methyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one?
The canonical SMILES for 3-[[hydroxy-[[1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]methyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one is COCCN1CC(NC(O)Nc2c(C)c(=O)[nH]n2-c2ccccc2)C(c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 3-[[hydroxy-[[1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]methyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one?
The InChIKey is HFQWAXUTIABRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3/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/h3-7,10-11,17,20,24,28-29,34H,8-9,12-13H2,1-2H3,(H,30,33).
What are the key properties of 3-[[hydroxy-[[1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]methyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one?
3-[[hydroxy-[[1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]methyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one has a molecular weight of 491.51 g/mol, XLogP of 2.28, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[hydroxy-[[1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]methyl]amino]-4-methyl-2-phenyl-1H-pyrazol-5-one is sourced from PubChem (CID 123215082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).