methyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate

C18H18N4O2 — CID 141444493

IUPACmethyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(-c2cc(-c3cnn(C)c3)cnc2N)ccc1C
InChIInChI=1S/C18H18N4O2/c1-11-4-5-12(6-15(11)18(23)24-3)16-7-13(8-20-17(16)19)14-9-21-22(2)10-14/h4-10H,1-3H3,(H2,19,20)
InChIKeyZFRFLVHFASFXTP-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.83
Rot. Bonds3

About methyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate

methyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate (PubChem CID 141444493) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is methyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate
PubChem CID141444493
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Namemethyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(-c2cc(-c3cnn(C)c3)cnc2N)ccc1C
InChIInChI=1S/C18H18N4O2/c1-11-4-5-12(6-15(11)18(23)24-3)16-7-13(8-20-17(16)19)14-9-21-22(2)10-14/h4-10H,1-3H3,(H2,19,20)
InChIKeyZFRFLVHFASFXTP-UHFFFAOYSA-N
XLogP2.83
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate (CID 141444493) is methyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate is COC(=O)c1cc(-c2cc(-c3cnn(C)c3)cnc2N)ccc1C.
What is the InChIKey of methyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate?
The InChIKey is ZFRFLVHFASFXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-11-4-5-12(6-15(11)18(23)24-3)16-7-13(8-20-17(16)19)14-9-21-22(2)10-14/h4-10H,1-3H3,(H2,19,20).
What are the key properties of methyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate?
methyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate has a molecular weight of 322.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate is sourced from PubChem (CID 141444493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).