1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine

C17H25N3 — CID 98567321

IUPAC1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine
SMILESCn1cc(C2CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)cn1
InChIInChI=1S/C17H25N3/c1-19-11-17(10-18-19)14-4-6-20(7-5-14)12-16-9-13-2-3-15(16)8-13/h2-3,10-11,13-16H,4-9,12H2,1H3/t13-,15-,16+/m0/s1
InChIKeyUSHPFPXYGHVTJI-CWRNSKLLSA-N
MW271.41 g/mol
LogP2.81
Rot. Bonds3

About 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine

1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine (PubChem CID 98567321) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine.

Molecular Properties

Compound Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine
PubChem CID98567321
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine
SMILESCn1cc(C2CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)cn1
InChIInChI=1S/C17H25N3/c1-19-11-17(10-18-19)14-4-6-20(7-5-14)12-16-9-13-2-3-15(16)8-13/h2-3,10-11,13-16H,4-9,12H2,1H3/t13-,15-,16+/m0/s1
InChIKeyUSHPFPXYGHVTJI-CWRNSKLLSA-N
XLogP2.81
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine?
The IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine (CID 98567321) is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine.
What is the SMILES notation for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine?
The canonical SMILES for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine is Cn1cc(C2CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)cn1.
What is the InChIKey of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine?
The InChIKey is USHPFPXYGHVTJI-CWRNSKLLSA-N. The full InChI is InChI=1S/C17H25N3/c1-19-11-17(10-18-19)14-4-6-20(7-5-14)12-16-9-13-2-3-15(16)8-13/h2-3,10-11,13-16H,4-9,12H2,1H3/t13-,15-,16+/m0/s1.
What are the key properties of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine?
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine has a molecular weight of 271.41 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine is sourced from PubChem (CID 98567321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).