3-amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile

C13H14N4 — CID 91512932

IUPAC3-amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile
SMILESC=C1CC=CCC=C(n2cc(C#N)c(N)n2)C1
InChIInChI=1S/C13H14N4/c1-10-5-3-2-4-6-12(7-10)17-9-11(8-14)13(15)16-17/h2-3,6,9H,1,4-5,7H2,(H2,15,16)
InChIKeyXLRBIUVQRSTNCF-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.47
Rot. Bonds1

About 3-amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile

3-amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile (PubChem CID 91512932) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile
PubChem CID91512932
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name3-amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile
SMILESC=C1CC=CCC=C(n2cc(C#N)c(N)n2)C1
InChIInChI=1S/C13H14N4/c1-10-5-3-2-4-6-12(7-10)17-9-11(8-14)13(15)16-17/h2-3,6,9H,1,4-5,7H2,(H2,15,16)
InChIKeyXLRBIUVQRSTNCF-UHFFFAOYSA-N
XLogP2.47
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Amino-1-prop-2-enylpyrazole-4-carbonitrile
CID 10582924
3-Amino-1-pentylpyrazole-4-carbonitrile
CID 59594430
5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile
CID 89160765
3-Amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile
CID 90690952
2-[(4-Cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile
CID 91103076
5-amino-1-[(1E,3Z)-1-aminohexa-1,3-dien-2-yl]pyrazole-4-carbonitrile
CID 143843824
5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile
CID 143843834
5-Amino-1-(2,5-dihydropyridin-2-yl)pyrazole-4-carbonitrile
CID 143859469
3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile
CID 153372051
5-Amino-1-cyclohexa-1,5-dien-1-ylpyrazole-4-carbonitrile
CID 164170430
3-Amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile
CID 170282860
(5Z)-2-(3-amino-1-methylpyrazol-4-yl)-5-[(Z)-oct-4-en-2-ylidene]imidazol-4-amine
CID 171803310

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile (CID 91512932) is 3-amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile is C=C1CC=CCC=C(n2cc(C#N)c(N)n2)C1.
What is the InChIKey of 3-amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile?
The InChIKey is XLRBIUVQRSTNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-10-5-3-2-4-6-12(7-10)17-9-11(8-14)13(15)16-17/h2-3,6,9H,1,4-5,7H2,(H2,15,16).
What are the key properties of 3-amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile?
3-amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 91512932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).