(3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine

C17H23N3 — CID 95872001

IUPAC(3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine
SMILESCc1ccccc1[C@@H]1CCCN(Cc2cnn(C)c2)C1
InChIInChI=1S/C17H23N3/c1-14-6-3-4-8-17(14)16-7-5-9-20(13-16)12-15-10-18-19(2)11-15/h3-4,6,8,10-11,16H,5,7,9,12-13H2,1-2H3/t16-/m1/s1
InChIKeyMNEYRZZBKFQNMG-MRXNPFEDSA-N
MW269.39 g/mol
LogP3.11
Rot. Bonds3

About (3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine

(3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine (PubChem CID 95872001) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is (3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine.

Molecular Properties

Compound Name(3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine
PubChem CID95872001
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name(3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine
SMILESCc1ccccc1[C@@H]1CCCN(Cc2cnn(C)c2)C1
InChIInChI=1S/C17H23N3/c1-14-6-3-4-8-17(14)16-7-5-9-20(13-16)12-15-10-18-19(2)11-15/h3-4,6,8,10-11,16H,5,7,9,12-13H2,1-2H3/t16-/m1/s1
InChIKeyMNEYRZZBKFQNMG-MRXNPFEDSA-N
XLogP3.11
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201982
2-(3-methylphenyl)-6-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyridine
CID 110249816
2-(3-methylphenyl)-6-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyridine
CID 95810295
4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 110271006
2-[4-[[(3R)-3-(2-methylphenyl)piperidin-1-yl]methyl]phenoxy]ethanol
CID 95867281
5-[[3-(2-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid
CID 137343550
N,N-dimethyl-4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyridin-2-amine
CID 125008778
2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine
CID 131669042
4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 95832530
2-[3-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1H-pyrazol-5-yl]ethanol
CID 95824466
1-(2-methoxyphenyl)-4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine
CID 45216724
2-[1-[(2-methylphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
CID 45245970

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
The IUPAC name of (3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine (CID 95872001) is (3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine.
What is the SMILES notation for (3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
The canonical SMILES for (3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine is Cc1ccccc1[C@@H]1CCCN(Cc2cnn(C)c2)C1.
What is the InChIKey of (3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
The InChIKey is MNEYRZZBKFQNMG-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23N3/c1-14-6-3-4-8-17(14)16-7-5-9-20(13-16)12-15-10-18-19(2)11-15/h3-4,6,8,10-11,16H,5,7,9,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of (3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
(3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine has a molecular weight of 269.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine is sourced from PubChem (CID 95872001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).