(2S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2-pyrazol-1-ylethyl)piperidine

C18H27N5 — CID 99948001

IUPAC(2S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2-pyrazol-1-ylethyl)piperidine
SMILESC=CCn1ncc(CN2CCCC[C@H]2CCn2cccn2)c1C
InChIInChI=1S/C18H27N5/c1-3-10-23-16(2)17(14-20-23)15-21-11-5-4-7-18(21)8-13-22-12-6-9-19-22/h3,6,9,12,14,18H,1,4-5,7-8,10-11,13,15H2,2H3/t18-/m0/s1
InChIKeySCZVQFVGHPJGAI-SFHVURJKSA-N
MW313.45 g/mol
LogP3.02
Rot. Bonds7

About (2S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2-pyrazol-1-ylethyl)piperidine

(2S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2-pyrazol-1-ylethyl)piperidine (PubChem CID 99948001) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is (2S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2-pyrazol-1-ylethyl)piperidine.

Molecular Properties

Compound Name(2S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2-pyrazol-1-ylethyl)piperidine
PubChem CID99948001
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name(2S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2-pyrazol-1-ylethyl)piperidine
SMILESC=CCn1ncc(CN2CCCC[C@H]2CCn2cccn2)c1C
InChIInChI=1S/C18H27N5/c1-3-10-23-16(2)17(14-20-23)15-21-11-5-4-7-18(21)8-13-22-12-6-9-19-22/h3,6,9,12,14,18H,1,4-5,7-8,10-11,13,15H2,2H3/t18-/m0/s1
InChIKeySCZVQFVGHPJGAI-SFHVURJKSA-N
XLogP3.02
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,7-dimethyl-3-[[(2S)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine
CID 99946857
N,N-dimethyl-5-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]pyrimidin-2-amine
CID 99945992
N,N-dimethyl-5-[[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]pyrimidin-2-amine
CID 77092558
2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 46953235
2-(furan-3-yl)-5-methyl-4-[[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazole
CID 45194451
5-methyl-4-[[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 45192200
(3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 131900175
[(3S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-yl]methanol
CID 95857221
N-[(2R)-butan-2-yl]-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentanamine
CID 95047517
2-methyl-5-[[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]pyrazine
CID 95609229
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
CID 90653270
N-[[1-(2-pyrazol-1-ylethyl)piperidin-2-yl]methyl]ethanamine
CID 55220183

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2-pyrazol-1-ylethyl)piperidine?
The IUPAC name of (2S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2-pyrazol-1-ylethyl)piperidine (CID 99948001) is (2S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2-pyrazol-1-ylethyl)piperidine.
What is the SMILES notation for (2S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2-pyrazol-1-ylethyl)piperidine?
The canonical SMILES for (2S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2-pyrazol-1-ylethyl)piperidine is C=CCn1ncc(CN2CCCC[C@H]2CCn2cccn2)c1C.
What is the InChIKey of (2S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2-pyrazol-1-ylethyl)piperidine?
The InChIKey is SCZVQFVGHPJGAI-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27N5/c1-3-10-23-16(2)17(14-20-23)15-21-11-5-4-7-18(21)8-13-22-12-6-9-19-22/h3,6,9,12,14,18H,1,4-5,7-8,10-11,13,15H2,2H3/t18-/m0/s1.
What are the key properties of (2S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2-pyrazol-1-ylethyl)piperidine?
(2S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2-pyrazol-1-ylethyl)piperidine has a molecular weight of 313.45 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2-pyrazol-1-ylethyl)piperidine is sourced from PubChem (CID 99948001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).