1-[2-[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]ethyl]pyrazole-4-carbonitrile

C13H17N5O — CID 99780445

IUPAC1-[2-[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]ethyl]pyrazole-4-carbonitrile
SMILESCCO[C@@H](C)c1nccn1CCn1cc(C#N)cn1
InChIInChI=1S/C13H17N5O/c1-3-19-11(2)13-15-4-5-17(13)6-7-18-10-12(8-14)9-16-18/h4-5,9-11H,3,6-7H2,1-2H3/t11-/m0/s1
InChIKeyRREVEFUPNPVOEV-NSHDSACASA-N
MW259.31 g/mol
LogP1.75
Rot. Bonds6

About 1-[2-[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]ethyl]pyrazole-4-carbonitrile

1-[2-[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]ethyl]pyrazole-4-carbonitrile (PubChem CID 99780445) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[2-[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]ethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]ethyl]pyrazole-4-carbonitrile
PubChem CID99780445
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name1-[2-[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]ethyl]pyrazole-4-carbonitrile
SMILESCCO[C@@H](C)c1nccn1CCn1cc(C#N)cn1
InChIInChI=1S/C13H17N5O/c1-3-19-11(2)13-15-4-5-17(13)6-7-18-10-12(8-14)9-16-18/h4-5,9-11H,3,6-7H2,1-2H3/t11-/m0/s1
InChIKeyRREVEFUPNPVOEV-NSHDSACASA-N
XLogP1.75
TPSA68.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]ethyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[2-[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]ethyl]pyrazole-4-carbonitrile (CID 99780445) is 1-[2-[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]ethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]ethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]ethyl]pyrazole-4-carbonitrile is CCO[C@@H](C)c1nccn1CCn1cc(C#N)cn1.
What is the InChIKey of 1-[2-[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]ethyl]pyrazole-4-carbonitrile?
The InChIKey is RREVEFUPNPVOEV-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N5O/c1-3-19-11(2)13-15-4-5-17(13)6-7-18-10-12(8-14)9-16-18/h4-5,9-11H,3,6-7H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[2-[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]ethyl]pyrazole-4-carbonitrile?
1-[2-[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]ethyl]pyrazole-4-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]ethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 99780445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).