1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile

C7H7N3O — CID 126982877

IUPAC1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C[C@H]2CO2)c1
InChIInChI=1S/C7H7N3O/c8-1-6-2-9-10(3-6)4-7-5-11-7/h2-3,7H,4-5H2/t7-/m0/s1
InChIKeyJWPHCTMHOOQXQO-ZETCQYMHSA-N
MW149.15 g/mol
LogP0.15
Rot. Bonds2

About 1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile

1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile (PubChem CID 126982877) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile
PubChem CID126982877
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C[C@H]2CO2)c1
InChIInChI=1S/C7H7N3O/c8-1-6-2-9-10(3-6)4-7-5-11-7/h2-3,7H,4-5H2/t7-/m0/s1
InChIKeyJWPHCTMHOOQXQO-ZETCQYMHSA-N
XLogP0.15
TPSA54.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile (CID 126982877) is 1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile is N#Cc1cnn(C[C@H]2CO2)c1.
What is the InChIKey of 1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile?
The InChIKey is JWPHCTMHOOQXQO-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H7N3O/c8-1-6-2-9-10(3-6)4-7-5-11-7/h2-3,7H,4-5H2/t7-/m0/s1.
What are the key properties of 1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile?
1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile has a molecular weight of 149.15 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 126982877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).