N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride

C21H23ClN4O2 — CID 171710622

IUPACN-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride
SMILESCl.O=C(N[C@]1(c2ccccc2)CCNC[C@H]1O)c1ccccc1-n1cccn1
InChIInChI=1S/C21H22N4O2.ClH/c26-19-15-22-13-11-21(19,16-7-2-1-3-8-16)24-20(27)17-9-4-5-10-18(17)25-14-6-12-23-25;/h1-10,12,14,19,22,26H,11,13,15H2,(H,24,27);1H/t19-,21+;/m1./s1
InChIKeyLLAQZRPGKLOULC-DGXMUYMBSA-N
MW398.89 g/mol
LogP2.27
Rot. Bonds4

About N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride

N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride (PubChem CID 171710622) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride
PubChem CID171710622
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC NameN-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride
SMILESCl.O=C(N[C@]1(c2ccccc2)CCNC[C@H]1O)c1ccccc1-n1cccn1
InChIInChI=1S/C21H22N4O2.ClH/c26-19-15-22-13-11-21(19,16-7-2-1-3-8-16)24-20(27)17-9-4-5-10-18(17)25-14-6-12-23-25;/h1-10,12,14,19,22,26H,11,13,15H2,(H,24,27);1H/t19-,21+;/m1./s1
InChIKeyLLAQZRPGKLOULC-DGXMUYMBSA-N
XLogP2.27
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]carbamoyl]benzoate;hydrochloride
CID 171710620
N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-pyrazol-1-ylbutanamide;hydrochloride
CID 171708084
N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-3-methylimidazo[4,5-b]pyridine-7-carboxamide;hydrochloride
CID 171712960
1-ethyl-N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]pyrazole-3-carboxamide;hydrochloride
CID 171708235
N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(2-oxo-1-pyridinyl)acetamide;hydrochloride
CID 171710361
acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide
CID 171710618
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-pyrazol-1-ylbenzamide
CID 75470175
N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride
CID 171330316
2,3-difluoro-N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-6-methoxybenzamide;hydrochloride
CID 171710872
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-pyrazol-1-ylbenzamide
CID 87004293
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]acetamide;hydrochloride
CID 171708881
N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methoxyphenyl)propanamide;hydrochloride
CID 171712925

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride?
The IUPAC name of N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride (CID 171710622) is N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride.
What is the SMILES notation for N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride?
The canonical SMILES for N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride is Cl.O=C(N[C@]1(c2ccccc2)CCNC[C@H]1O)c1ccccc1-n1cccn1.
What is the InChIKey of N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride?
The InChIKey is LLAQZRPGKLOULC-DGXMUYMBSA-N. The full InChI is InChI=1S/C21H22N4O2.ClH/c26-19-15-22-13-11-21(19,16-7-2-1-3-8-16)24-20(27)17-9-4-5-10-18(17)25-14-6-12-23-25;/h1-10,12,14,19,22,26H,11,13,15H2,(H,24,27);1H/t19-,21+;/m1./s1.
What are the key properties of N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride?
N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride has a molecular weight of 398.89 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride is sourced from PubChem (CID 171710622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).