N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-4-propylmorpholin-4-ium-4-carboxamide

C21H24FN4O2+ — CID 22479698

IUPACN-[3-(4-fluorophenyl)-1H-indazol-5-yl]-4-propylmorpholin-4-ium-4-carboxamide
SMILESCCC[N+]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCOCC1
InChIInChI=1S/C21H23FN4O2/c1-2-9-26(10-12-28-13-11-26)21(27)23-17-7-8-19-18(14-17)20(25-24-19)15-3-5-16(22)6-4-15/h3-8,14H,2,9-13H2,1H3,(H-,23,24,25,27)/p+1
InChIKeyKKOZJVGNBQPHIQ-UHFFFAOYSA-O
MW383.45 g/mol
LogP4.16
Rot. Bonds4

About N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-4-propylmorpholin-4-ium-4-carboxamide

N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-4-propylmorpholin-4-ium-4-carboxamide (PubChem CID 22479698) has the molecular formula C21H24FN4O2+ and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-4-propylmorpholin-4-ium-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-1H-indazol-5-yl]-4-propylmorpholin-4-ium-4-carboxamide
PubChem CID22479698
Molecular FormulaC21H24FN4O2+
Molecular Weight383.45 g/mol
Exact Mass383.19
IUPAC NameN-[3-(4-fluorophenyl)-1H-indazol-5-yl]-4-propylmorpholin-4-ium-4-carboxamide
SMILESCCC[N+]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCOCC1
InChIInChI=1S/C21H23FN4O2/c1-2-9-26(10-12-28-13-11-26)21(27)23-17-7-8-19-18(14-17)20(25-24-19)15-3-5-16(22)6-4-15/h3-8,14H,2,9-13H2,1H3,(H-,23,24,25,27)/p+1
InChIKeyKKOZJVGNBQPHIQ-UHFFFAOYSA-O
XLogP4.16
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(1h-Indazol-5-Yl)-3-(2-Phenylethyl)urea
CID 56596554
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea
CID 11488078
1-[3-(4-Benzyl-piperidin-1-ylmethyl)-phenyl]-3-(1H-indazol-5-yl)-urea
CID 11004681
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-phenyl]-3-(1H-indazol-5-yl)-urea
CID 11048445
N-{4-[3-amino-7-(4-morpholinylmethyl)-1H-indazol-4-yl]phenyl}-N''-(3-methylphenyl)urea
CID 11465254
1-(7-fluoro-1-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(1H-indazol-4-yl)urea
CID 11595264
1-(1H-Indazol-4-yl)-3-(4-morpholin-1-yl-indan-1-yl)-urea
CID 24777773
1-{(1R,2S)-2-[3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(1H-indazol-5-yl)-urea
CID 44401561
N,3-diphenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435107
1-(3-chloro-2H-indazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
CID 11306550
1-(5-fluoro-4-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea
CID 24777650
2-(1-morpholin-4-ylcyclohexyl)-N-[3-(4-morpholin-4-ylphenyl)-1H-indazol-5-yl]acetamide
CID 118735385

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-4-propylmorpholin-4-ium-4-carboxamide?
The IUPAC name of N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-4-propylmorpholin-4-ium-4-carboxamide (CID 22479698) is N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-4-propylmorpholin-4-ium-4-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-4-propylmorpholin-4-ium-4-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-4-propylmorpholin-4-ium-4-carboxamide is CCC[N+]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCOCC1.
What is the InChIKey of N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-4-propylmorpholin-4-ium-4-carboxamide?
The InChIKey is KKOZJVGNBQPHIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23FN4O2/c1-2-9-26(10-12-28-13-11-26)21(27)23-17-7-8-19-18(14-17)20(25-24-19)15-3-5-16(22)6-4-15/h3-8,14H,2,9-13H2,1H3,(H-,23,24,25,27)/p+1.
What are the key properties of N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-4-propylmorpholin-4-ium-4-carboxamide?
N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-4-propylmorpholin-4-ium-4-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-4-propylmorpholin-4-ium-4-carboxamide is sourced from PubChem (CID 22479698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).