methyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate

C17H22N4O2 — CID 175181258

IUPACmethyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(n2cc(N)c(-c3ccc(C)cn3)n2)C1
InChIInChI=1S/C17H22N4O2/c1-11-6-7-15(19-9-11)16-14(18)10-21(20-16)13-5-3-4-12(8-13)17(22)23-2/h6-7,9-10,12-13H,3-5,8,18H2,1-2H3
InChIKeyWTHJYOMVOWKRGH-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.74
Rot. Bonds3

About methyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate

methyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 175181258) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID175181258
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Namemethyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(n2cc(N)c(-c3ccc(C)cn3)n2)C1
InChIInChI=1S/C17H22N4O2/c1-11-6-7-15(19-9-11)16-14(18)10-21(20-16)13-5-3-4-12(8-13)17(22)23-2/h6-7,9-10,12-13H,3-5,8,18H2,1-2H3
InChIKeyWTHJYOMVOWKRGH-UHFFFAOYSA-N
XLogP2.74
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate (CID 175181258) is methyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCCC(n2cc(N)c(-c3ccc(C)cn3)n2)C1.
What is the InChIKey of methyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is WTHJYOMVOWKRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11-6-7-15(19-9-11)16-14(18)10-21(20-16)13-5-3-4-12(8-13)17(22)23-2/h6-7,9-10,12-13H,3-5,8,18H2,1-2H3.
What are the key properties of methyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
methyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 175181258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).