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

C19H29N3O4 — CID 66897706

IUPACtert-butyl 4-[4-(hydroxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nn(C3CCCCO3)cc2CO)CC1
InChIInChI=1S/C19H29N3O4/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/h7,12,16,23H,4-6,8-11,13H2,1-3H3
InChIKeyAIPYJOYDSHRQLZ-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.10
Rot. Bonds3

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

tert-butyl 4-[4-(hydroxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 66897706) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl 4-[4-(hydroxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(hydroxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID66897706
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nametert-butyl 4-[4-(hydroxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nn(C3CCCCO3)cc2CO)CC1
InChIInChI=1S/C19H29N3O4/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/h7,12,16,23H,4-6,8-11,13H2,1-3H3
InChIKeyAIPYJOYDSHRQLZ-UHFFFAOYSA-N
XLogP3.10
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(hydroxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(hydroxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 66897706) is tert-butyl 4-[4-(hydroxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(hydroxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(hydroxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2nn(C3CCCCO3)cc2CO)CC1.
What is the InChIKey of tert-butyl 4-[4-(hydroxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is AIPYJOYDSHRQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/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/h7,12,16,23H,4-6,8-11,13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(hydroxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-(hydroxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(hydroxymethyl)-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 66897706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).