5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile

C13H20N4O — CID 106835917

IUPAC5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(N2CCC(C(C)O)CC2)c1C#N
InChIInChI=1S/C13H20N4O/c1-9-12(8-14)13(16(3)15-9)17-6-4-11(5-7-17)10(2)18/h10-11,18H,4-7H2,1-3H3
InChIKeyJWWMSSBZSMZPKL-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.20
Rot. Bonds2

About 5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile

5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 106835917) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID106835917
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(N2CCC(C(C)O)CC2)c1C#N
InChIInChI=1S/C13H20N4O/c1-9-12(8-14)13(16(3)15-9)17-6-4-11(5-7-17)10(2)18/h10-11,18H,4-7H2,1-3H3
InChIKeyJWWMSSBZSMZPKL-UHFFFAOYSA-N
XLogP1.20
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile (CID 106835917) is 5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(N2CCC(C(C)O)CC2)c1C#N.
What is the InChIKey of 5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is JWWMSSBZSMZPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-9-12(8-14)13(16(3)15-9)17-6-4-11(5-7-17)10(2)18/h10-11,18H,4-7H2,1-3H3.
What are the key properties of 5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile?
5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 248.33 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 106835917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).