[4-(1H-pyrazol-4-yl)piperidin-1-yl] 2,2-dimethylpropanoate

C13H21N3O2 — CID 174736090

IUPAC[4-(1H-pyrazol-4-yl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(c2cn[nH]c2)CC1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)12(17)18-16-6-4-10(5-7-16)11-8-14-15-9-11/h8-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyCXRKPYJWDOOURZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.09
Rot. Bonds2

About [4-(1H-pyrazol-4-yl)piperidin-1-yl] 2,2-dimethylpropanoate

[4-(1H-pyrazol-4-yl)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174736090) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is [4-(1H-pyrazol-4-yl)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(1H-pyrazol-4-yl)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174736090
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name[4-(1H-pyrazol-4-yl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(c2cn[nH]c2)CC1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)12(17)18-16-6-4-10(5-7-16)11-8-14-15-9-11/h8-10H,4-7H2,1-3H3,(H,14,15)
InChIKeyCXRKPYJWDOOURZ-UHFFFAOYSA-N
XLogP2.09
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-(1H-pyrazol-4-yl)Piperidine
CID 83404347
3-(1H-pyrazol-4-yl)piperidine;2,2,2-trifluoroacetic acid
CID 175769991
(4-Piperidin-4-ylpyrazol-1-yl) acetate
CID 57254821
tert-butyl 3-(1H-pyrazol-4-yl)piperidine-1-carboxylate
CID 67996186
tert-butyl 4-(1H-pyrazol-4-yl)piperidine-1-carboxylate
CID 83404840
tert-Butyl 4-((1H-pyrazol-4-yl)methyl)piperidine-1-carboxylate
CID 121305409
(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone
CID 155194711
ethane;1-methyl-4-(1H-pyrazol-4-yl)piperidine
CID 166075629
tert-butyl 4-[1-(1H-pyrazol-4-yl)ethyl]piperidine-1-carboxylate
CID 168903725
1-(2-methylpropyl)-4-(1H-pyrazol-4-yl)piperidine
CID 174735839
[4-(1H-pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate
CID 174735891
tert-butyl formate;4-(1H-pyrazol-4-yl)piperidine
CID 174736091

Frequently Asked Questions

What is the IUPAC name of [4-(1H-pyrazol-4-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(1H-pyrazol-4-yl)piperidin-1-yl] 2,2-dimethylpropanoate (CID 174736090) is [4-(1H-pyrazol-4-yl)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(1H-pyrazol-4-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(1H-pyrazol-4-yl)piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(c2cn[nH]c2)CC1.
What is the InChIKey of [4-(1H-pyrazol-4-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is CXRKPYJWDOOURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)12(17)18-16-6-4-10(5-7-16)11-8-14-15-9-11/h8-10H,4-7H2,1-3H3,(H,14,15).
What are the key properties of [4-(1H-pyrazol-4-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
[4-(1H-pyrazol-4-yl)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 251.33 g/mol, XLogP of 2.09, 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)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174736090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).