5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid

C22H30FN5O5 — CID 166599892

IUPAC5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid
SMILESCN1CCN(C[C@H]2OCC[C@H](NC(=O)c3cn[nH]c3-c3cccc(F)c3)[C@@H]2O)CC1.O=CO
InChIInChI=1S/C21H28FN5O3.CH2O2/c1-26-6-8-27(9-7-26)13-18-20(28)17(5-10-30-18)24-21(29)16-12-23-25-19(16)14-3-2-4-15(22)11-14;2-1-3/h2-4,11-12,17-18,20,28H,5-10,13H2,1H3,(H,23,25)(H,24,29);1H,(H,2,3)/t17-,18+,20-;/m0./s1
InChIKeyUOUDLBDXDXSIQK-LLSKDXDJSA-N
MW463.51 g/mol
LogP0.41
Rot. Bonds5

About 5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid

5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid (PubChem CID 166599892) has the molecular formula C22H30FN5O5 and a molecular weight of 463.51 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid.

Molecular Properties

Compound Name5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid
PubChem CID166599892
Molecular FormulaC22H30FN5O5
Molecular Weight463.51 g/mol
Exact Mass463.22
IUPAC Name5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid
SMILESCN1CCN(C[C@H]2OCC[C@H](NC(=O)c3cn[nH]c3-c3cccc(F)c3)[C@@H]2O)CC1.O=CO
InChIInChI=1S/C21H28FN5O3.CH2O2/c1-26-6-8-27(9-7-26)13-18-20(28)17(5-10-30-18)24-21(29)16-12-23-25-19(16)14-3-2-4-15(22)11-14;2-1-3/h2-4,11-12,17-18,20,28H,5-10,13H2,1H3,(H,23,25)(H,24,29);1H,(H,2,3)/t17-,18+,20-;/m0./s1
InChIKeyUOUDLBDXDXSIQK-LLSKDXDJSA-N
XLogP0.41
TPSA131.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid with MolForge

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Related Compounds

5-(3-fluorophenyl)-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-1H-pyrazole-4-carboxamide;dihydrochloride
CID 154897067
3-fluoro-N-[4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]benzamide
CID 163076976
5-(3-methylphenyl)-N-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1H-pyrazole-4-carboxamide
CID 124855451
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 155500145
N-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide
CID 165422998
N-[(3R)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 95721732
1-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]ethanone
CID 105455963
N-(1-ethylpiperidin-4-yl)-5-phenyl-1H-pyrazole-4-carboxamide
CID 146131304
[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpiperidin-1-yl]methanone
CID 56866332
5-cyclohexyl-N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1H-pyrazole-4-carboxamide
CID 154566671
[3-(4-fluoroanilino)piperidin-1-yl]-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 45218235
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 70775866

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid?
The IUPAC name of 5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid (CID 166599892) is 5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid.
What is the SMILES notation for 5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid?
The canonical SMILES for 5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid is CN1CCN(C[C@H]2OCC[C@H](NC(=O)c3cn[nH]c3-c3cccc(F)c3)[C@@H]2O)CC1.O=CO.
What is the InChIKey of 5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid?
The InChIKey is UOUDLBDXDXSIQK-LLSKDXDJSA-N. The full InChI is InChI=1S/C21H28FN5O3.CH2O2/c1-26-6-8-27(9-7-26)13-18-20(28)17(5-10-30-18)24-21(29)16-12-23-25-19(16)14-3-2-4-15(22)11-14;2-1-3/h2-4,11-12,17-18,20,28H,5-10,13H2,1H3,(H,23,25)(H,24,29);1H,(H,2,3)/t17-,18+,20-;/m0./s1.
What are the key properties of 5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid?
5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid has a molecular weight of 463.51 g/mol, XLogP of 0.41, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid is sourced from PubChem (CID 166599892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).