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

C19H20FN5O3 — CID 59004040

IUPAC(5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone
SMILESC=CCN1CCC2(CC1)CN(C(=O)c1[nH]ncc1[N+](=O)[O-])c1ccc(F)cc12
InChIInChI=1S/C19H20FN5O3/c1-2-7-23-8-5-19(6-9-23)12-24(15-4-3-13(20)10-14(15)19)18(26)17-16(25(27)28)11-21-22-17/h2-4,10-11H,1,5-9,12H2,(H,21,22)
InChIKeyWUBCSRDLPPZTON-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.64
Rot. Bonds4

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

(5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone (PubChem CID 59004040) has the molecular formula C19H20FN5O3 and a molecular weight of 385.40 g/mol. Its IUPAC name is (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name(5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone
PubChem CID59004040
Molecular FormulaC19H20FN5O3
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC Name(5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone
SMILESC=CCN1CCC2(CC1)CN(C(=O)c1[nH]ncc1[N+](=O)[O-])c1ccc(F)cc12
InChIInChI=1S/C19H20FN5O3/c1-2-7-23-8-5-19(6-9-23)12-24(15-4-3-13(20)10-14(15)19)18(26)17-16(25(27)28)11-21-22-17/h2-4,10-11H,1,5-9,12H2,(H,21,22)
InChIKeyWUBCSRDLPPZTON-UHFFFAOYSA-N
XLogP2.64
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone?
The IUPAC name of (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone (CID 59004040) is (5-fluoro-1'-prop-2-enylspiro[2H-indole-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-indole-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone?
The canonical SMILES for (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone is C=CCN1CCC2(CC1)CN(C(=O)c1[nH]ncc1[N+](=O)[O-])c1ccc(F)cc12.
What is the InChIKey of (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone?
The InChIKey is WUBCSRDLPPZTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3/c1-2-7-23-8-5-19(6-9-23)12-24(15-4-3-13(20)10-14(15)19)18(26)17-16(25(27)28)11-21-22-17/h2-4,10-11H,1,5-9,12H2,(H,21,22).
What are the key properties of (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone?
(5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone has a molecular weight of 385.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 59004040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).