(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

C24H27N3O2 — CID 28730565

IUPAC(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
SMILESCc1cccc(-c2cn[nH]c2[C@H]2CCCN(Cc3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C24H27N3O2/c1-17-4-2-5-19(12-17)21-14-25-26-24(21)20-6-3-9-27(16-20)15-18-7-8-22-23(13-18)29-11-10-28-22/h2,4-5,7-8,12-14,20H,3,6,9-11,15-16H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyVOMPXUKUNDBHJG-FQEVSTJZSA-N
MW389.50 g/mol
LogP4.54
Rot. Bonds4

About (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine (PubChem CID 28730565) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine.

Molecular Properties

Compound Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
PubChem CID28730565
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
SMILESCc1cccc(-c2cn[nH]c2[C@H]2CCCN(Cc3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C24H27N3O2/c1-17-4-2-5-19(12-17)21-14-25-26-24(21)20-6-3-9-27(16-20)15-18-7-8-22-23(13-18)29-11-10-28-22/h2,4-5,7-8,12-14,20H,3,6,9-11,15-16H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyVOMPXUKUNDBHJG-FQEVSTJZSA-N
XLogP4.54
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(2,2-dimethylpropyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 42276653
(3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine
CID 42479334
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(5-methyl-1H-imidazol-2-yl)piperidine
CID 110104068
1-[(4-ethoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45167805
(3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
CID 42431199
(3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine
CID 124990081
3-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyridine
CID 45180592
(3R)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(3-methoxyphenyl)methyl]piperidine
CID 42479446
(3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 29087992
(3S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42273036
4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-2-methylpyrimidine
CID 110114973
4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[[(3S)-oxolan-3-yl]methyl]piperidine
CID 95202871

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine?
The IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine (CID 28730565) is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine.
What is the SMILES notation for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine?
The canonical SMILES for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine is Cc1cccc(-c2cn[nH]c2[C@H]2CCCN(Cc3ccc4c(c3)OCCO4)C2)c1.
What is the InChIKey of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine?
The InChIKey is VOMPXUKUNDBHJG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-17-4-2-5-19(12-17)21-14-25-26-24(21)20-6-3-9-27(16-20)15-18-7-8-22-23(13-18)29-11-10-28-22/h2,4-5,7-8,12-14,20H,3,6,9-11,15-16H2,1H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine?
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine has a molecular weight of 389.50 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 28730565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).