[4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate

C13H19N3O2 — CID 174735891

IUPAC[4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CC=C(c2cn[nH]c2)CC1
InChIInChI=1S/C13H19N3O2/c1-13(2,3)12(17)18-16-6-4-10(5-7-16)11-8-14-15-9-11/h4,8-9H,5-7H2,1-3H3,(H,14,15)
InChIKeyOKOXGPSEIAJIFP-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.00
Rot. Bonds2

About [4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate

[4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174735891) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is [4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate
PubChem CID174735891
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name[4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CC=C(c2cn[nH]c2)CC1
InChIInChI=1S/C13H19N3O2/c1-13(2,3)12(17)18-16-6-4-10(5-7-16)11-8-14-15-9-11/h4,8-9H,5-7H2,1-3H3,(H,14,15)
InChIKeyOKOXGPSEIAJIFP-UHFFFAOYSA-N
XLogP2.00
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridine
CID 54075811
[4-(1,2,3,6-Tetrahydropyridin-4-yl)pyrazol-1-yl] acetate
CID 70257962
tert-butyl 4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117607384
tert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine
CID 174735892
[4-(1H-pyrazol-4-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174736090
[4-(1H-pyrazol-4-ylmethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174974835

Frequently Asked Questions

What is the IUPAC name of [4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate (CID 174735891) is [4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CC=C(c2cn[nH]c2)CC1.
What is the InChIKey of [4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is OKOXGPSEIAJIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2,3)12(17)18-16-6-4-10(5-7-16)11-8-14-15-9-11/h4,8-9H,5-7H2,1-3H3,(H,14,15).
What are the key properties of [4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate?
[4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 249.31 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174735891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).