1,3-dimethyl-5-(piperidin-3-ylmethoxy)pyrazole-4-carbonitrile

C12H18N4O — CID 55241528

IUPAC1,3-dimethyl-5-(piperidin-3-ylmethoxy)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(OCC2CCCNC2)c1C#N
InChIInChI=1S/C12H18N4O/c1-9-11(6-13)12(16(2)15-9)17-8-10-4-3-5-14-7-10/h10,14H,3-5,7-8H2,1-2H3
InChIKeyNLRLSQJLGJNILE-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.98
Rot. Bonds3

About 1,3-dimethyl-5-(piperidin-3-ylmethoxy)pyrazole-4-carbonitrile

1,3-dimethyl-5-(piperidin-3-ylmethoxy)pyrazole-4-carbonitrile (PubChem CID 55241528) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1,3-dimethyl-5-(piperidin-3-ylmethoxy)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-(piperidin-3-ylmethoxy)pyrazole-4-carbonitrile
PubChem CID55241528
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1,3-dimethyl-5-(piperidin-3-ylmethoxy)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(OCC2CCCNC2)c1C#N
InChIInChI=1S/C12H18N4O/c1-9-11(6-13)12(16(2)15-9)17-8-10-4-3-5-14-7-10/h10,14H,3-5,7-8H2,1-2H3
InChIKeyNLRLSQJLGJNILE-UHFFFAOYSA-N
XLogP0.98
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile
CID 63751653
1,3-dimethyl-5-(pyrrolidin-3-ylmethoxy)pyrazole-4-carboxamide
CID 63757374
2,4-dimethyl-6-(piperidin-3-ylmethoxy)-1,2,4-triazine-3,5-dione
CID 62348744
1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carboxamide
CID 63757545
1,3-dimethyl-5-(1-piperidin-3-ylethylamino)pyrazole-4-carbonitrile
CID 63758031
2-piperidin-3-yl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55105252
2-methyl-5-(piperidin-3-ylmethoxy)-1,3,4-thiadiazole
CID 65208455
5-[cyclopropyl(piperidin-4-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
CID 79719216
2-[[(3R)-piperidin-3-yl]methoxy]pyrimidine
CID 86318074
3,5-dimethyl-1-pyrrolidin-3-ylpyrazole-4-carbonitrile
CID 105444436
2-methyl-3-(piperidin-3-ylmethoxy)quinoxaline
CID 55067629
4,6-dimethyl-2-(pyrrolidin-3-ylmethoxy)pyridine-3-carbonitrile
CID 55064372

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(piperidin-3-ylmethoxy)pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-(piperidin-3-ylmethoxy)pyrazole-4-carbonitrile (CID 55241528) is 1,3-dimethyl-5-(piperidin-3-ylmethoxy)pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-(piperidin-3-ylmethoxy)pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-(piperidin-3-ylmethoxy)pyrazole-4-carbonitrile is Cc1nn(C)c(OCC2CCCNC2)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-(piperidin-3-ylmethoxy)pyrazole-4-carbonitrile?
The InChIKey is NLRLSQJLGJNILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-9-11(6-13)12(16(2)15-9)17-8-10-4-3-5-14-7-10/h10,14H,3-5,7-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(piperidin-3-ylmethoxy)pyrazole-4-carbonitrile?
1,3-dimethyl-5-(piperidin-3-ylmethoxy)pyrazole-4-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(piperidin-3-ylmethoxy)pyrazole-4-carbonitrile is sourced from PubChem (CID 55241528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).