N-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline

C17H22N4 — CID 106936091

IUPACN-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline
SMILESC=Cn1cc(CNc2ccc(N3CCCCC3)cc2)cn1
InChIInChI=1S/C17H22N4/c1-2-21-14-15(13-19-21)12-18-16-6-8-17(9-7-16)20-10-4-3-5-11-20/h2,6-9,13-14,18H,1,3-5,10-12H2
InChIKeyDGIXEEMROWFCFW-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.59
Rot. Bonds5

About N-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline

N-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline (PubChem CID 106936091) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is N-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline.

Molecular Properties

Compound NameN-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline
PubChem CID106936091
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC NameN-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline
SMILESC=Cn1cc(CNc2ccc(N3CCCCC3)cc2)cn1
InChIInChI=1S/C17H22N4/c1-2-21-14-15(13-19-21)12-18-16-6-8-17(9-7-16)20-10-4-3-5-11-20/h2,6-9,13-14,18H,1,3-5,10-12H2
InChIKeyDGIXEEMROWFCFW-UHFFFAOYSA-N
XLogP3.59
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(1-ethenylpyrazol-4-yl)methyl]-4-propylaniline
CID 106935518
N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline
CID 106935387
N-[(1-ethenylpyrazol-4-yl)methyl]-4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)aniline
CID 154740115
4-[(1-ethenylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 106935292
N-[(1-ethenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline
CID 106936467
N-benzyl-4-pyrrolidin-1-ylaniline
CID 918774
N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 106937158
4-[(4-piperidin-1-ylanilino)methyl]aniline
CID 83949136
N-[(1-ethylpyrrol-3-yl)methyl]-4-piperidin-1-ylaniline
CID 66414741
4-piperidin-1-yl-N-(thiophen-3-ylmethyl)aniline
CID 43715642
N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 60790170
1-[5-[(1-ethenylpyrazol-4-yl)methylamino]-2,3-dihydroindol-1-yl]ethanone
CID 106935907

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline?
The IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline (CID 106936091) is N-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline.
What is the SMILES notation for N-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline?
The canonical SMILES for N-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline is C=Cn1cc(CNc2ccc(N3CCCCC3)cc2)cn1.
What is the InChIKey of N-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline?
The InChIKey is DGIXEEMROWFCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-2-21-14-15(13-19-21)12-18-16-6-8-17(9-7-16)20-10-4-3-5-11-20/h2,6-9,13-14,18H,1,3-5,10-12H2.
What are the key properties of N-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline?
N-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline has a molecular weight of 282.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline is sourced from PubChem (CID 106936091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).