(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde

C22H29N3O2 — CID 174159901

IUPAC(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H29N3O2/c26-16-25-14-4-7-20(21-12-13-23-24-21)22(25)15-27-19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-3,5-6,12-13,16,18-20,22H,4,7-11,14-15H2,(H,23,24)/t18?,19?,20-,22+/m1/s1
InChIKeyTXLRAVJETVOCAT-PELUFGRGSA-N
MW367.49 g/mol
LogP3.86
Rot. Bonds6

About (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde

(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde (PubChem CID 174159901) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde
PubChem CID174159901
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H29N3O2/c26-16-25-14-4-7-20(21-12-13-23-24-21)22(25)15-27-19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-3,5-6,12-13,16,18-20,22H,4,7-11,14-15H2,(H,23,24)/t18?,19?,20-,22+/m1/s1
InChIKeyTXLRAVJETVOCAT-PELUFGRGSA-N
XLogP3.86
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid
CID 174159975
methyl (2R)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392222
2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392338
(2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 163392164
(2-ethylcyclopropyl)-[2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 174201055
pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392063
(2-methoxy-2-oxoethyl) (2R)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392218
(2R,3S)-N-(1-methoxypropan-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 163392322
but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392280
[(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392148
(2S,3R)-N-ethyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 163392091
N-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 170656026

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde?
The IUPAC name of (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde (CID 174159901) is (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde.
What is the SMILES notation for (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde?
The canonical SMILES for (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde is O=CN1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde?
The InChIKey is TXLRAVJETVOCAT-PELUFGRGSA-N. The full InChI is InChI=1S/C22H29N3O2/c26-16-25-14-4-7-20(21-12-13-23-24-21)22(25)15-27-19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-3,5-6,12-13,16,18-20,22H,4,7-11,14-15H2,(H,23,24)/t18?,19?,20-,22+/m1/s1.
What are the key properties of (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde?
(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde has a molecular weight of 367.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde is sourced from PubChem (CID 174159901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).