tert-butyl 4-[4-formyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C19H27N3O4 — CID 86658791

IUPACtert-butyl 4-[4-formyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nn(C3CCCCO3)cc2C=O)CC1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-18(24)21-9-7-14(8-10-21)17-15(13-23)12-22(20-17)16-6-4-5-11-25-16/h7,12-13,16H,4-6,8-11H2,1-3H3
InChIKeyLGRRKCWXHKDZKY-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl 4-[4-formyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-formyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 86658791) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl 4-[4-formyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-formyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID86658791
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl 4-[4-formyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nn(C3CCCCO3)cc2C=O)CC1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-18(24)21-9-7-14(8-10-21)17-15(13-23)12-22(20-17)16-6-4-5-11-25-16/h7,12-13,16H,4-6,8-11H2,1-3H3
InChIKeyLGRRKCWXHKDZKY-UHFFFAOYSA-N
XLogP3.42
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-formyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-formyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 86658791) is tert-butyl 4-[4-formyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-formyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-formyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2nn(C3CCCCO3)cc2C=O)CC1.
What is the InChIKey of tert-butyl 4-[4-formyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LGRRKCWXHKDZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-19(2,3)26-18(24)21-9-7-14(8-10-21)17-15(13-23)12-22(20-17)16-6-4-5-11-25-16/h7,12-13,16H,4-6,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-formyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-formyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-formyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 86658791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).