N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide

C21H31N5 — CID 111144686

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide
SMILESC/N=C(\NCc1c(C)nn(Cc2ccccc2)c1C)N1CCCC(C)C1
InChIInChI=1S/C21H31N5/c1-16-9-8-12-25(14-16)21(22-4)23-13-20-17(2)24-26(18(20)3)15-19-10-6-5-7-11-19/h5-7,10-11,16H,8-9,12-15H2,1-4H3,(H,22,23)
InChIKeyNLWHBPSEQFOFFW-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.36
Rot. Bonds4

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide (PubChem CID 111144686) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide
PubChem CID111144686
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide
SMILESC/N=C(\NCc1c(C)nn(Cc2ccccc2)c1C)N1CCCC(C)C1
InChIInChI=1S/C21H31N5/c1-16-9-8-12-25(14-16)21(22-4)23-13-20-17(2)24-26(18(20)3)15-19-10-6-5-7-11-19/h5-7,10-11,16H,8-9,12-15H2,1-4H3,(H,22,23)
InChIKeyNLWHBPSEQFOFFW-UHFFFAOYSA-N
XLogP3.36
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302909
(3S)-3-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1,3-dicarboxamide
CID 8944646
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3-dimethylguanidine
CID 110914086
3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725044
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 110945805
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-3-hydroxypiperidin-1-yl]acetamide
CID 36923501
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 17432528
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 49122092
N',3-dimethyl-N-[(3-methylphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111145047
3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 78886648
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,3-dicyclopropylpropanamide
CID 48574002
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 119694423

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide (CID 111144686) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide is C/N=C(\NCc1c(C)nn(Cc2ccccc2)c1C)N1CCCC(C)C1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide?
The InChIKey is NLWHBPSEQFOFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-16-9-8-12-25(14-16)21(22-4)23-13-20-17(2)24-26(18(20)3)15-19-10-6-5-7-11-19/h5-7,10-11,16H,8-9,12-15H2,1-4H3,(H,22,23).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide has a molecular weight of 353.51 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide is sourced from PubChem (CID 111144686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).