methyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate

C17H18N4O2 — CID 170783331

IUPACmethyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1C1CC(n2cc(C#N)cn2)CCN1
InChIInChI=1S/C17H18N4O2/c1-23-17(22)15-5-3-2-4-14(15)16-8-13(6-7-19-16)21-11-12(9-18)10-20-21/h2-5,10-11,13,16,19H,6-8H2,1H3
InChIKeyXHGDBFUYNSPVNG-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.21
Rot. Bonds3

About methyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate

methyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate (PubChem CID 170783331) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is methyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate
PubChem CID170783331
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Namemethyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1C1CC(n2cc(C#N)cn2)CCN1
InChIInChI=1S/C17H18N4O2/c1-23-17(22)15-5-3-2-4-14(15)16-8-13(6-7-19-16)21-11-12(9-18)10-20-21/h2-5,10-11,13,16,19H,6-8H2,1H3
InChIKeyXHGDBFUYNSPVNG-UHFFFAOYSA-N
XLogP2.21
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride
CID 171196927
methyl 2-(4-bromopyrrolidin-2-yl)benzoate
CID 156768354
methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate
CID 170632848
benzyl 2-(4-cyanopyrazol-1-yl)cyclobutane-1-carboxylate
CID 154929111
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
1-[1-(1H-indole-2-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900479
methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate
CID 68811032
1-[1-(1H-indole-4-carbonyl)pyrrolidin-3-yl]pyrazole-4-carbonitrile
CID 126947621
methyl 3-[(2R)-pyrrolidin-2-yl]pyridine-4-carboxylate
CID 131277103
2-pyrrolidin-2-ylbenzoyl chloride
CID 175389600
methyl 2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxylate
CID 67388698
1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900669

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate?
The IUPAC name of methyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate (CID 170783331) is methyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate.
What is the SMILES notation for methyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate?
The canonical SMILES for methyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate is COC(=O)c1ccccc1C1CC(n2cc(C#N)cn2)CCN1.
What is the InChIKey of methyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate?
The InChIKey is XHGDBFUYNSPVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-23-17(22)15-5-3-2-4-14(15)16-8-13(6-7-19-16)21-11-12(9-18)10-20-21/h2-5,10-11,13,16,19H,6-8H2,1H3.
What are the key properties of methyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate?
methyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate has a molecular weight of 310.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate is sourced from PubChem (CID 170783331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).