5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile

C18H19N5O — CID 142934200

IUPAC5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile
SMILESCC/C(=C/CC(C#N)c1nn(-c2ccccc2)c(N)c1C#N)OC
InChIInChI=1S/C18H19N5O/c1-3-15(24-2)10-9-13(11-19)17-16(12-20)18(21)23(22-17)14-7-5-4-6-8-14/h4-8,10,13H,3,9,21H2,1-2H3/b15-10-
InChIKeyPNAUAMKSQJFWHK-GDNBJRDFSA-N
MW321.38 g/mol
LogP3.26
Rot. Bonds6

About 5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 142934200) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID142934200
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile
SMILESCC/C(=C/CC(C#N)c1nn(-c2ccccc2)c(N)c1C#N)OC
InChIInChI=1S/C18H19N5O/c1-3-15(24-2)10-9-13(11-19)17-16(12-20)18(21)23(22-17)14-7-5-4-6-8-14/h4-8,10,13H,3,9,21H2,1-2H3/b15-10-
InChIKeyPNAUAMKSQJFWHK-GDNBJRDFSA-N
XLogP3.26
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile (CID 142934200) is 5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile is CC/C(=C/CC(C#N)c1nn(-c2ccccc2)c(N)c1C#N)OC.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is PNAUAMKSQJFWHK-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H19N5O/c1-3-15(24-2)10-9-13(11-19)17-16(12-20)18(21)23(22-17)14-7-5-4-6-8-14/h4-8,10,13H,3,9,21H2,1-2H3/b15-10-.
What are the key properties of 5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 321.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 142934200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).