[2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate

C23H30N4O2 — CID 140609221

IUPAC[2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate
SMILESCC1(n2nc(C3CCCCN3OC(=O)Cc3ccccc3)cc2N)CC=CCC1
InChIInChI=1S/C23H30N4O2/c1-23(13-7-3-8-14-23)27-21(24)17-19(25-27)20-12-6-9-15-26(20)29-22(28)16-18-10-4-2-5-11-18/h2-5,7,10-11,17,20H,6,8-9,12-16,24H2,1H3
InChIKeyHWTXKMAPTYGEAZ-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.15
Rot. Bonds5

About [2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate

[2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate (PubChem CID 140609221) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is [2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate.

Molecular Properties

Compound Name[2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate
PubChem CID140609221
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name[2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate
SMILESCC1(n2nc(C3CCCCN3OC(=O)Cc3ccccc3)cc2N)CC=CCC1
InChIInChI=1S/C23H30N4O2/c1-23(13-7-3-8-14-23)27-21(24)17-19(25-27)20-12-6-9-15-26(20)29-22(28)16-18-10-4-2-5-11-18/h2-5,7,10-11,17,20H,6,8-9,12-16,24H2,1H3
InChIKeyHWTXKMAPTYGEAZ-UHFFFAOYSA-N
XLogP4.15
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate with MolForge

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Related Compounds

1-(1-Methylcyclohex-3-en-1-yl)-3-piperidin-2-ylpyrazol-5-amine;2-phenylacetic acid
CID 89482602
1-methyl-3-[(2R)-pyrrolidin-2-yl]pyrazol-5-amine;2-phenylacetic acid
CID 89482782
1-Methyl-3-piperidin-2-ylpyrazol-5-amine;2-phenylacetic acid
CID 89482799
[2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate
CID 123617274
Tert-butyl 2-[4-[2-[[amino-[(1-carbamimidoyl-5-methylpyrazol-3-yl)amino]methylidene]amino]ethyl]phenyl]acetate
CID 140426918
[2-(5-Amino-1-methylpyrazol-3-yl)piperidin-1-yl] 2-phenylacetate
CID 140609217
[(2R)-2-(5-amino-1-methylpyrazol-3-yl)pyrrolidin-1-yl] 2-phenylacetate
CID 140609218
[2-(3-amino-1H-pyrazol-5-yl)-3-methylpiperidin-1-yl] benzoate
CID 147480135
[(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate
CID 153214769
Methyl 2-[4-[5-amino-4-isocyano-1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate
CID 162485493
Methyl 2-[4-[5-amino-4-isocyano-1-(1,1,1-trideuteriopropan-2-yl)pyrazol-3-yl]phenyl]propanoate
CID 162485532
(2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl) benzoate
CID 163809206

Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate?
The IUPAC name of [2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate (CID 140609221) is [2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate.
What is the SMILES notation for [2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate?
The canonical SMILES for [2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate is CC1(n2nc(C3CCCCN3OC(=O)Cc3ccccc3)cc2N)CC=CCC1.
What is the InChIKey of [2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate?
The InChIKey is HWTXKMAPTYGEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-23(13-7-3-8-14-23)27-21(24)17-19(25-27)20-12-6-9-15-26(20)29-22(28)16-18-10-4-2-5-11-18/h2-5,7,10-11,17,20H,6,8-9,12-16,24H2,1H3.
What are the key properties of [2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate?
[2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate has a molecular weight of 394.52 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate is sourced from PubChem (CID 140609221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).