3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide

C24H22ClF2N4O3+ — CID 169119608

IUPAC3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2c[n+](O)c(CF)c3cn[nH]c23)cc(Cl)c1-c1cccc(F)c1
InChIInChI=1S/C24H21ClF2N4O3/c1-3-34-21-9-15(8-19(25)22(21)14-5-4-6-17(27)7-14)24(32)30(2)12-16-13-31(33)20(10-26)18-11-28-29-23(16)18/h4-9,11,13,33H,3,10,12H2,1-2H3/p+1
InChIKeyIOKHASNRQJGHAF-UHFFFAOYSA-O
MW487.91 g/mol
LogP4.69
Rot. Bonds7

About 3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide

3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide (PubChem CID 169119608) has the molecular formula C24H22ClF2N4O3+ and a molecular weight of 487.91 g/mol. Its IUPAC name is 3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide
PubChem CID169119608
Molecular FormulaC24H22ClF2N4O3+
Molecular Weight487.91 g/mol
Exact Mass487.13
IUPAC Name3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2c[n+](O)c(CF)c3cn[nH]c23)cc(Cl)c1-c1cccc(F)c1
InChIInChI=1S/C24H21ClF2N4O3/c1-3-34-21-9-15(8-19(25)22(21)14-5-4-6-17(27)7-14)24(32)30(2)12-16-13-31(33)20(10-26)18-11-28-29-23(16)18/h4-9,11,13,33H,3,10,12H2,1-2H3/p+1
InChIKeyIOKHASNRQJGHAF-UHFFFAOYSA-O
XLogP4.69
TPSA82.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide?
The IUPAC name of 3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide (CID 169119608) is 3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide.
What is the SMILES notation for 3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide?
The canonical SMILES for 3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide is CCOc1cc(C(=O)N(C)Cc2c[n+](O)c(CF)c3cn[nH]c23)cc(Cl)c1-c1cccc(F)c1.
What is the InChIKey of 3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide?
The InChIKey is IOKHASNRQJGHAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21ClF2N4O3/c1-3-34-21-9-15(8-19(25)22(21)14-5-4-6-17(27)7-14)24(32)30(2)12-16-13-31(33)20(10-26)18-11-28-29-23(16)18/h4-9,11,13,33H,3,10,12H2,1-2H3/p+1.
What are the key properties of 3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide?
3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide has a molecular weight of 487.91 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide is sourced from PubChem (CID 169119608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).