tert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate

C19H27N3O3 — CID 170395822

IUPACtert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCc1nc(-n2ccc(COC(C)(C)C)n2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O3/c1-13-15(17(23)25-19(5,6)7)8-9-16(20-13)22-11-10-14(21-22)12-24-18(2,3)4/h8-11H,12H2,1-7H3
InChIKeyIVFCBSBIPFHKTB-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate

tert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate (PubChem CID 170395822) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate
PubChem CID170395822
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCc1nc(-n2ccc(COC(C)(C)C)n2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O3/c1-13-15(17(23)25-19(5,6)7)8-9-16(20-13)22-11-10-14(21-22)12-24-18(2,3)4/h8-11H,12H2,1-7H3
InChIKeyIVFCBSBIPFHKTB-UHFFFAOYSA-N
XLogP3.85
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate (CID 170395822) is tert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate is Cc1nc(-n2ccc(COC(C)(C)C)n2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate?
The InChIKey is IVFCBSBIPFHKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13-15(17(23)25-19(5,6)7)8-9-16(20-13)22-11-10-14(21-22)12-24-18(2,3)4/h8-11H,12H2,1-7H3.
What are the key properties of tert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate?
tert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 170395822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).