methyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate

C18H26N4O3 — CID 171832500

IUPACmethyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(-c2cnn(C)c2OCCC[C@@H](C)CN)c1
InChIInChI=1S/C18H26N4O3/c1-12(10-19)6-5-7-25-17-15(11-20-22(17)3)16-9-14(18(23)24-4)8-13(2)21-16/h8-9,11-12H,5-7,10,19H2,1-4H3/t12-/m1/s1
InChIKeyHVSJQTYNIBQCEX-GFCCVEGCSA-N
MW346.43 g/mol
LogP2.33
Rot. Bonds8

About methyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate

methyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate (PubChem CID 171832500) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
PubChem CID171832500
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Namemethyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(-c2cnn(C)c2OCCC[C@@H](C)CN)c1
InChIInChI=1S/C18H26N4O3/c1-12(10-19)6-5-7-25-17-15(11-20-22(17)3)16-9-14(18(23)24-4)8-13(2)21-16/h8-9,11-12H,5-7,10,19H2,1-4H3/t12-/m1/s1
InChIKeyHVSJQTYNIBQCEX-GFCCVEGCSA-N
XLogP2.33
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
The IUPAC name of methyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate (CID 171832500) is methyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate is COC(=O)c1cc(C)nc(-c2cnn(C)c2OCCC[C@@H](C)CN)c1.
What is the InChIKey of methyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
The InChIKey is HVSJQTYNIBQCEX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-12(10-19)6-5-7-25-17-15(11-20-22(17)3)16-9-14(18(23)24-4)8-13(2)21-16/h8-9,11-12H,5-7,10,19H2,1-4H3/t12-/m1/s1.
What are the key properties of methyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
methyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 171832500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).