3-amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile

C10H12N4 — CID 90690952

IUPAC3-amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile
SMILESCC=CC=C(C)n1cc(C#N)c(N)n1
InChIInChI=1S/C10H12N4/c1-3-4-5-8(2)14-7-9(6-11)10(12)13-14/h3-5,7H,1-2H3,(H2,12,13)
InChIKeyDHMPCZAXTBPJDZ-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.77
Rot. Bonds2

About 3-amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile

3-amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile (PubChem CID 90690952) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile
PubChem CID90690952
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC Name3-amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile
SMILESCC=CC=C(C)n1cc(C#N)c(N)n1
InChIInChI=1S/C10H12N4/c1-3-4-5-8(2)14-7-9(6-11)10(12)13-14/h3-5,7H,1-2H3,(H2,12,13)
InChIKeyDHMPCZAXTBPJDZ-UHFFFAOYSA-N
XLogP1.77
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-1-(propan-2-yl)-1H-pyrazole-4-carbonitrile
CID 276228
5-amino-1-tert-butyl-1H-pyrazole-4-carbonitrile
CID 2797454
1-Methyl-3-amino-4-cyanopyrazole
CID 10654213
2-(3-amino-4-methyl-1H-pyrazol-1-yl)acetonitrile
CID 45602183
3-amino-1-[2-(dimethylamino)ethyl]-1H-pyrazole-4-carbonitrile
CID 81880543
1-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrazol-3-amine
CID 142887935
3-amino-1-(2,2-difluoropropyl)-1H-pyrazole-4-carbonitrile
CID 138046232
3-Amino-1-(3-methylbutyl)pyrazole-4-carbonitrile
CID 10487563
3-Amino-1-prop-2-enylpyrazole-4-carbonitrile
CID 10582924
1H-Pyrazole-4-carbonitrile, 3-amino-1-propyl-
CID 10678408
5-Amino-1-butylpyrazole-4-carbonitrile
CID 10702172
3-amino-1-ethyl-1H-pyrazole-4-carbonitrile
CID 10773029

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 3-amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile (CID 90690952) is 3-amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile is CC=CC=C(C)n1cc(C#N)c(N)n1.
What is the InChIKey of 3-amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile?
The InChIKey is DHMPCZAXTBPJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4/c1-3-4-5-8(2)14-7-9(6-11)10(12)13-14/h3-5,7H,1-2H3,(H2,12,13).
What are the key properties of 3-amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile?
3-amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile has a molecular weight of 188.23 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 90690952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).