N-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride

C20H28ClN5O2 — CID 119950991

IUPACN-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride
SMILESCl.Cn1cc(C(=O)NCC2CCN(C(=O)CC(N)c3ccccc3)CC2)cn1
InChIInChI=1S/C20H27N5O2.ClH/c1-24-14-17(13-23-24)20(27)22-12-15-7-9-25(10-8-15)19(26)11-18(21)16-5-3-2-4-6-16;/h2-6,13-15,18H,7-12,21H2,1H3,(H,22,27);1H
InChIKeyYKVMIBKVYUKUAP-UHFFFAOYSA-N
MW405.93 g/mol
LogP1.90
Rot. Bonds6

About N-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride

N-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride (PubChem CID 119950991) has the molecular formula C20H28ClN5O2 and a molecular weight of 405.93 g/mol. Its IUPAC name is N-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride
PubChem CID119950991
Molecular FormulaC20H28ClN5O2
Molecular Weight405.93 g/mol
Exact Mass405.19
IUPAC NameN-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride
SMILESCl.Cn1cc(C(=O)NCC2CCN(C(=O)CC(N)c3ccccc3)CC2)cn1
InChIInChI=1S/C20H27N5O2.ClH/c1-24-14-17(13-23-24)20(27)22-12-15-7-9-25(10-8-15)19(26)11-18(21)16-5-3-2-4-6-16;/h2-6,13-15,18H,7-12,21H2,1H3,(H,22,27);1H
InChIKeyYKVMIBKVYUKUAP-UHFFFAOYSA-N
XLogP1.90
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 119312989
N-[[1-(2-aminopentanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride
CID 119312996
N-[[1-(2-aminopentanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 119312997
N-[[1-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride
CID 119765291
N-[[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoyl]piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 136518035
N-[[1-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride
CID 120988415
3-amino-N-[(1-methylpiperidin-4-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119953459
tert-butyl 4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 60618226
1-methyl-N-[[1-(3-phenylmethoxybutyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 119046468
N-[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]benzamide
CID 119949242
3-amino-1-(4-benzoylpiperidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119949267
N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 47043552

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride (CID 119950991) is N-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride is Cl.Cn1cc(C(=O)NCC2CCN(C(=O)CC(N)c3ccccc3)CC2)cn1.
What is the InChIKey of N-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is YKVMIBKVYUKUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.ClH/c1-24-14-17(13-23-24)20(27)22-12-15-7-9-25(10-8-15)19(26)11-18(21)16-5-3-2-4-6-16;/h2-6,13-15,18H,7-12,21H2,1H3,(H,22,27);1H.
What are the key properties of N-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride?
N-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 405.93 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119950991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).