4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine

C20H27N3O — CID 95202871

IUPAC4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine
SMILESCc1cccc(-c2cn[nH]c2C2CCN(C[C@@H]3CCOC3)CC2)c1
InChIInChI=1S/C20H27N3O/c1-15-3-2-4-18(11-15)19-12-21-22-20(19)17-5-8-23(9-6-17)13-16-7-10-24-14-16/h2-4,11-12,16-17H,5-10,13-14H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyRNZKMMRPVHSDSI-INIZCTEOSA-N
MW325.46 g/mol
LogP3.60
Rot. Bonds4

About 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine

4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine (PubChem CID 95202871) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine
PubChem CID95202871
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine
SMILESCc1cccc(-c2cn[nH]c2C2CCN(C[C@@H]3CCOC3)CC2)c1
InChIInChI=1S/C20H27N3O/c1-15-3-2-4-18(11-15)19-12-21-22-20(19)17-5-8-23(9-6-17)13-16-7-10-24-14-16/h2-4,11-12,16-17H,5-10,13-14H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyRNZKMMRPVHSDSI-INIZCTEOSA-N
XLogP3.60
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine?
The IUPAC name of 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine (CID 95202871) is 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine.
What is the SMILES notation for 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine?
The canonical SMILES for 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine is Cc1cccc(-c2cn[nH]c2C2CCN(C[C@@H]3CCOC3)CC2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine?
The InChIKey is RNZKMMRPVHSDSI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O/c1-15-3-2-4-18(11-15)19-12-21-22-20(19)17-5-8-23(9-6-17)13-16-7-10-24-14-16/h2-4,11-12,16-17H,5-10,13-14H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine?
4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine has a molecular weight of 325.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine is sourced from PubChem (CID 95202871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).