(2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride

C18H25ClN4O — CID 120636935

IUPAC(2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
SMILESCC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1ccc(-n2cccn2)cc1.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-13-12-16(8-10-19-13)18(23)21-14(2)15-4-6-17(7-5-15)22-11-3-9-20-22;/h3-7,9,11,13-14,16,19H,8,10,12H2,1-2H3,(H,21,23);1H/t13-,14?,16-;/m0./s1
InChIKeyRTHVBCSWXMBPOE-VKDUWCACSA-N
MW348.88 g/mol
LogP2.86
Rot. Bonds4

About (2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride

(2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 120636935) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
PubChem CID120636935
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name(2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
SMILESCC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1ccc(-n2cccn2)cc1.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-13-12-16(8-10-19-13)18(23)21-14(2)15-4-6-17(7-5-15)22-11-3-9-20-22;/h3-7,9,11,13-14,16,19H,8,10,12H2,1-2H3,(H,21,23);1H/t13-,14?,16-;/m0./s1
InChIKeyRTHVBCSWXMBPOE-VKDUWCACSA-N
XLogP2.86
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-2-methyl-N-[1-(3-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide
CID 120633546
2-methyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 106738514
N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119338096
(2S,4S)-2-methyl-N-[1-(4-pyridin-4-ylphenyl)ethyl]piperidine-4-carboxamide
CID 120638054
(2S,4S)-N-[1-(3-imidazol-1-ylphenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120637803
3-amino-N-[1-(3-pyrazol-1-ylphenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119788707
N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 106740405
(2S,4S)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120637835
(2S,4S)-2-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]piperidine-4-carboxamide
CID 120622085
(2S,4S)-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120625124
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119271886
cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119060

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride (CID 120636935) is (2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride is CC(NC(=O)[C@H]1CCN[C@@H](C)C1)c1ccc(-n2cccn2)cc1.Cl.
What is the InChIKey of (2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is RTHVBCSWXMBPOE-VKDUWCACSA-N. The full InChI is InChI=1S/C18H24N4O.ClH/c1-13-12-16(8-10-19-13)18(23)21-14(2)15-4-6-17(7-5-15)22-11-3-9-20-22;/h3-7,9,11,13-14,16,19H,8,10,12H2,1-2H3,(H,21,23);1H/t13-,14?,16-;/m0./s1.
What are the key properties of (2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride?
(2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 348.88 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120636935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).