1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile

C11H15N3O2 — CID 63751653

IUPAC1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(OCC2CCCO2)c1C#N
InChIInChI=1S/C11H15N3O2/c1-8-10(6-12)11(14(2)13-8)16-7-9-4-3-5-15-9/h9H,3-5,7H2,1-2H3
InChIKeyXBNIGTWZJDUUGS-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.16
Rot. Bonds3

About 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile

1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile (PubChem CID 63751653) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile
PubChem CID63751653
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(OCC2CCCO2)c1C#N
InChIInChI=1S/C11H15N3O2/c1-8-10(6-12)11(14(2)13-8)16-7-9-4-3-5-15-9/h9H,3-5,7H2,1-2H3
InChIKeyXBNIGTWZJDUUGS-UHFFFAOYSA-N
XLogP1.16
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbothioamide
CID 55242116
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 124575654
1-(oxolan-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 43180702
5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 114199713
1-methyl-4-(oxolan-2-ylmethoxy)pyrazole
CID 116794075
1,3,5-trimethyl-N-(oxolan-2-ylmethyl)pyrazol-4-amine
CID 82834331
1,3-dimethyl-5-(oxan-2-ylmethoxy)-N-[(3-phenylcyclobutyl)methyl]pyrazole-4-carboxamide
CID 126798605
5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757163
N-(4-cyano-3-methyl-1,2-thiazol-5-yl)-N-methyl-2-(oxolan-2-ylmethoxy)acetamide
CID 126833304
N-(oxolan-2-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 63104701
5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methylamino]pyridazine-4-carbonitrile
CID 31535231
5,6-dimethyl-3-[[(2R)-oxolan-2-yl]methylamino]pyridazine-4-carbonitrile
CID 31535232

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile (CID 63751653) is 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile is Cc1nn(C)c(OCC2CCCO2)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile?
The InChIKey is XBNIGTWZJDUUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-8-10(6-12)11(14(2)13-8)16-7-9-4-3-5-15-9/h9H,3-5,7H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile?
1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile has a molecular weight of 221.26 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile is sourced from PubChem (CID 63751653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).