[2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate

C16H20N4O2 — CID 123617274

IUPAC[2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate
SMILESCC1CCN(OC(=O)c2ccccc2)C(c2cc(N)n[nH]2)C1
InChIInChI=1S/C16H20N4O2/c1-11-7-8-20(14(9-11)13-10-15(17)19-18-13)22-16(21)12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H3,17,18,19)
InChIKeyAPESSCDTAXJOLY-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.54
Rot. Bonds3

About [2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate

[2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate (PubChem CID 123617274) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is [2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate.

Molecular Properties

Compound Name[2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate
PubChem CID123617274
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name[2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate
SMILESCC1CCN(OC(=O)c2ccccc2)C(c2cc(N)n[nH]2)C1
InChIInChI=1S/C16H20N4O2/c1-11-7-8-20(14(9-11)13-10-15(17)19-18-13)22-16(21)12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H3,17,18,19)
InChIKeyAPESSCDTAXJOLY-UHFFFAOYSA-N
XLogP2.54
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate
CID 123574992
2-[2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl]-1-phenylethanone
CID 58029498
[2-(5-Amino-1-methylpyrazol-3-yl)piperidin-1-yl] 2-phenylacetate
CID 140609217
[2-[5-Amino-1-(1-methylcyclohex-3-en-1-yl)pyrazol-3-yl]piperidin-1-yl] 2-phenylacetate
CID 140609221
[2-(3-amino-1H-pyrazol-5-yl)-3-methylpiperidin-1-yl] benzoate
CID 147480135
[(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate
CID 148890067
(3-Amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl) benzoate
CID 153105987
(2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl) benzoate
CID 163809206
3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid
CID 56917720
4-{1-[(5-Tert-butyl-1H-pyrazol-3-YL)methyl]piperidin-3-YL}benzoic acid
CID 72859741
4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid
CID 97191492
4-[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]benzoic acid
CID 97191493

Frequently Asked Questions

What is the IUPAC name of [2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate?
The IUPAC name of [2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate (CID 123617274) is [2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate.
What is the SMILES notation for [2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate?
The canonical SMILES for [2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate is CC1CCN(OC(=O)c2ccccc2)C(c2cc(N)n[nH]2)C1.
What is the InChIKey of [2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate?
The InChIKey is APESSCDTAXJOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-11-7-8-20(14(9-11)13-10-15(17)19-18-13)22-16(21)12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H3,17,18,19).
What are the key properties of [2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate?
[2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate has a molecular weight of 300.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate is sourced from PubChem (CID 123617274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).