N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide

C26H31ClN4O2 — CID 26278045

IUPACN-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2cc(Cl)ccc2O)CC1
InChIInChI=1S/C26H31ClN4O2/c1-29-13-12-23(28-29)26(33)30(2)24(16-19-6-4-3-5-7-19)20-10-14-31(15-11-20)18-21-17-22(27)8-9-25(21)32/h3-9,12-13,17,20,24,32H,10-11,14-16,18H2,1-2H3/t24-/m0/s1
InChIKeyNDOSNVVMILEAKJ-DEOSSOPVSA-N
MW467.01 g/mol
LogP4.37
Rot. Bonds7

About N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide

N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide (PubChem CID 26278045) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
PubChem CID26278045
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC NameN-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2cc(Cl)ccc2O)CC1
InChIInChI=1S/C26H31ClN4O2/c1-29-13-12-23(28-29)26(33)30(2)24(16-19-6-4-3-5-7-19)20-10-14-31(15-11-20)18-21-17-22(27)8-9-25(21)32/h3-9,12-13,17,20,24,32H,10-11,14-16,18H2,1-2H3/t24-/m0/s1
InChIKeyNDOSNVVMILEAKJ-DEOSSOPVSA-N
XLogP4.37
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42368849
N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42237070
N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42323979
N,1-dimethyl-N-[(1S)-1-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]-2-phenylethyl]pyrazole-3-carboxamide
CID 26322216
N-[(1R)-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,2-dimethylpropanamide
CID 42236999
N-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45185640
methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate
CID 42319511
N-[(1R)-1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42448955
N,1-dimethyl-N-[(1S)-2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl]pyrazole-3-carboxamide
CID 42482388
N-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42482332
N-[1-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45204564
N,2,5-trimethyl-N-[1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyrazole-3-carboxamide
CID 45209709

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide (CID 26278045) is N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide is CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2cc(Cl)ccc2O)CC1.
What is the InChIKey of N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide?
The InChIKey is NDOSNVVMILEAKJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-29-13-12-23(28-29)26(33)30(2)24(16-19-6-4-3-5-7-19)20-10-14-31(15-11-20)18-21-17-22(27)8-9-25(21)32/h3-9,12-13,17,20,24,32H,10-11,14-16,18H2,1-2H3/t24-/m0/s1.
What are the key properties of N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide?
N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide has a molecular weight of 467.01 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 26278045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).