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

C16H23N3 — CID 124572355

IUPAC1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1H-pyrazol-5-yl)piperidine
SMILESC1=C[C@H]2C[C@H]1C[C@H]2CN1CCC(c2ccn[nH]2)CC1
InChIInChI=1S/C16H23N3/c1-2-14-9-12(1)10-15(14)11-19-7-4-13(5-8-19)16-3-6-17-18-16/h1-3,6,12-15H,4-5,7-11H2,(H,17,18)/t12-,14-,15-/m0/s1
InChIKeyZLMKDPRYBUWGQZ-QEJZJMRPSA-N
MW257.38 g/mol
LogP2.80
Rot. Bonds3

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

1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1H-pyrazol-5-yl)piperidine (PubChem CID 124572355) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1H-pyrazol-5-yl)piperidine.

Molecular Properties

Compound Name1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1H-pyrazol-5-yl)piperidine
PubChem CID124572355
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1H-pyrazol-5-yl)piperidine
SMILESC1=C[C@H]2C[C@H]1C[C@H]2CN1CCC(c2ccn[nH]2)CC1
InChIInChI=1S/C16H23N3/c1-2-14-9-12(1)10-15(14)11-19-7-4-13(5-8-19)16-3-6-17-18-16/h1-3,6,12-15H,4-5,7-11H2,(H,17,18)/t12-,14-,15-/m0/s1
InChIKeyZLMKDPRYBUWGQZ-QEJZJMRPSA-N
XLogP2.80
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine
CID 98124188
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 18389231
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methylphenyl)piperidine
CID 11529266
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-ol
CID 18389193
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine
CID 98567321
2-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]pyrimidine
CID 11587119
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 18389761
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-cycloheptylpiperazine
CID 98125656
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-cycloheptylpiperazine
CID 742638
2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline
CID 162012826
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine
CID 7221368
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine
CID 18389111

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1H-pyrazol-5-yl)piperidine?
The IUPAC name of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1H-pyrazol-5-yl)piperidine (CID 124572355) is 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1H-pyrazol-5-yl)piperidine.
What is the SMILES notation for 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1H-pyrazol-5-yl)piperidine?
The canonical SMILES for 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1H-pyrazol-5-yl)piperidine is C1=C[C@H]2C[C@H]1C[C@H]2CN1CCC(c2ccn[nH]2)CC1.
What is the InChIKey of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1H-pyrazol-5-yl)piperidine?
The InChIKey is ZLMKDPRYBUWGQZ-QEJZJMRPSA-N. The full InChI is InChI=1S/C16H23N3/c1-2-14-9-12(1)10-15(14)11-19-7-4-13(5-8-19)16-3-6-17-18-16/h1-3,6,12-15H,4-5,7-11H2,(H,17,18)/t12-,14-,15-/m0/s1.
What are the key properties of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1H-pyrazol-5-yl)piperidine?
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1H-pyrazol-5-yl)piperidine has a molecular weight of 257.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1H-pyrazol-5-yl)piperidine is sourced from PubChem (CID 124572355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).