(2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine

C18H23N3O2 — CID 95270190

IUPAC(2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine
SMILESc1cnn(-c2ccc(CN3CCCC[C@H]3C3OCCO3)cc2)c1
InChIInChI=1S/C18H23N3O2/c1-2-10-20(17(4-1)18-22-12-13-23-18)14-15-5-7-16(8-6-15)21-11-3-9-19-21/h3,5-9,11,17-18H,1-2,4,10,12-14H2/t17-/m0/s1
InChIKeyVYIRZTRVTLKHTQ-KRWDZBQOSA-N
MW313.40 g/mol
LogP2.60
Rot. Bonds4

About (2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine

(2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine (PubChem CID 95270190) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine
PubChem CID95270190
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine
SMILESc1cnn(-c2ccc(CN3CCCC[C@H]3C3OCCO3)cc2)c1
InChIInChI=1S/C18H23N3O2/c1-2-10-20(17(4-1)18-22-12-13-23-18)14-15-5-7-16(8-6-15)21-11-3-9-19-21/h3,5-9,11,17-18H,1-2,4,10,12-14H2/t17-/m0/s1
InChIKeyVYIRZTRVTLKHTQ-KRWDZBQOSA-N
XLogP2.60
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681260
N-methyl-1-[1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-2-yl]methanamine
CID 63250287
[1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]methanamine
CID 81492961
1-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazole
CID 146419273
methyl 1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027872
(2S)-2-(1,3-dioxolan-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine
CID 97158796
(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 63365329
2-(1,3-dioxolan-2-yl)-1-(thiophen-2-ylmethyl)piperidine
CID 84593778
2-(1,3-dioxolan-2-yl)-1-(3-phenylpropyl)piperidine
CID 68901288
1,3,5-trimethyl-4-[(2R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]pyrazole
CID 95611766
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 95581192
1-[4-(2-cyclohexylethyl)phenyl]pyrazole
CID 91400581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine?
The IUPAC name of (2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine (CID 95270190) is (2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine.
What is the SMILES notation for (2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine?
The canonical SMILES for (2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine is c1cnn(-c2ccc(CN3CCCC[C@H]3C3OCCO3)cc2)c1.
What is the InChIKey of (2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine?
The InChIKey is VYIRZTRVTLKHTQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-10-20(17(4-1)18-22-12-13-23-18)14-15-5-7-16(8-6-15)21-11-3-9-19-21/h3,5-9,11,17-18H,1-2,4,10,12-14H2/t17-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine?
(2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine has a molecular weight of 313.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine is sourced from PubChem (CID 95270190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).