(5-fluoro-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone

C19H21FN5O3+ — CID 87867194

IUPAC(5-fluoro-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone
SMILESC=CC[N+]1(C(=O)c2[nH]ncc2[N+](=O)[O-])CC2(CCNCC2)c2cc(F)ccc21
InChIInChI=1S/C19H20FN5O3/c1-2-9-25(18(26)17-15(24(27)28)11-22-23-17)12-19(5-7-21-8-6-19)14-10-13(20)3-4-16(14)25/h2-4,10-11,21H,1,5-9,12H2/p+1
InChIKeyJMXPLTKKWDOZGO-UHFFFAOYSA-O
MW386.41 g/mol
LogP2.43
Rot. Bonds4

About (5-fluoro-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone

(5-fluoro-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone (PubChem CID 87867194) has the molecular formula C19H21FN5O3+ and a molecular weight of 386.41 g/mol. Its IUPAC name is (5-fluoro-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name(5-fluoro-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone
PubChem CID87867194
Molecular FormulaC19H21FN5O3+
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name(5-fluoro-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone
SMILESC=CC[N+]1(C(=O)c2[nH]ncc2[N+](=O)[O-])CC2(CCNCC2)c2cc(F)ccc21
InChIInChI=1S/C19H20FN5O3/c1-2-9-25(18(26)17-15(24(27)28)11-22-23-17)12-19(5-7-21-8-6-19)14-10-13(20)3-4-16(14)25/h2-4,10-11,21H,1,5-9,12H2/p+1
InChIKeyJMXPLTKKWDOZGO-UHFFFAOYSA-O
XLogP2.43
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone?
The IUPAC name of (5-fluoro-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone (CID 87867194) is (5-fluoro-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for (5-fluoro-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone?
The canonical SMILES for (5-fluoro-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone is C=CC[N+]1(C(=O)c2[nH]ncc2[N+](=O)[O-])CC2(CCNCC2)c2cc(F)ccc21.
What is the InChIKey of (5-fluoro-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone?
The InChIKey is JMXPLTKKWDOZGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20FN5O3/c1-2-9-25(18(26)17-15(24(27)28)11-22-23-17)12-19(5-7-21-8-6-19)14-10-13(20)3-4-16(14)25/h2-4,10-11,21H,1,5-9,12H2/p+1.
What are the key properties of (5-fluoro-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone?
(5-fluoro-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone has a molecular weight of 386.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1-prop-2-enylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 87867194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).