1-methyl-4-[(4Z)-3-methylhepta-4,6-dien-1-ynyl]pyrazole

C12H14N2 — CID 126732393

IUPAC1-methyl-4-[(4Z)-3-methylhepta-4,6-dien-1-ynyl]pyrazole
SMILESC=C/C=C\C(C)C#Cc1cnn(C)c1
InChIInChI=1S/C12H14N2/c1-4-5-6-11(2)7-8-12-9-13-14(3)10-12/h4-6,9-11H,1H2,2-3H3/b6-5-
InChIKeyXUZGJJLXHSILQG-WAYWQWQTSA-N
MW186.26 g/mol
LogP2.15
Rot. Bonds2

About 1-methyl-4-[(4Z)-3-methylhepta-4,6-dien-1-ynyl]pyrazole

1-methyl-4-[(4Z)-3-methylhepta-4,6-dien-1-ynyl]pyrazole (PubChem CID 126732393) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 1-methyl-4-[(4Z)-3-methylhepta-4,6-dien-1-ynyl]pyrazole.

Molecular Properties

Compound Name1-methyl-4-[(4Z)-3-methylhepta-4,6-dien-1-ynyl]pyrazole
PubChem CID126732393
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name1-methyl-4-[(4Z)-3-methylhepta-4,6-dien-1-ynyl]pyrazole
SMILESC=C/C=C\C(C)C#Cc1cnn(C)c1
InChIInChI=1S/C12H14N2/c1-4-5-6-11(2)7-8-12-9-13-14(3)10-12/h4-6,9-11H,1H2,2-3H3/b6-5-
InChIKeyXUZGJJLXHSILQG-WAYWQWQTSA-N
XLogP2.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4Z)-3-methylhepta-4,6-dien-1-ynyl]pyrazole?
The IUPAC name of 1-methyl-4-[(4Z)-3-methylhepta-4,6-dien-1-ynyl]pyrazole (CID 126732393) is 1-methyl-4-[(4Z)-3-methylhepta-4,6-dien-1-ynyl]pyrazole.
What is the SMILES notation for 1-methyl-4-[(4Z)-3-methylhepta-4,6-dien-1-ynyl]pyrazole?
The canonical SMILES for 1-methyl-4-[(4Z)-3-methylhepta-4,6-dien-1-ynyl]pyrazole is C=C/C=C\C(C)C#Cc1cnn(C)c1.
What is the InChIKey of 1-methyl-4-[(4Z)-3-methylhepta-4,6-dien-1-ynyl]pyrazole?
The InChIKey is XUZGJJLXHSILQG-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H14N2/c1-4-5-6-11(2)7-8-12-9-13-14(3)10-12/h4-6,9-11H,1H2,2-3H3/b6-5-.
What are the key properties of 1-methyl-4-[(4Z)-3-methylhepta-4,6-dien-1-ynyl]pyrazole?
1-methyl-4-[(4Z)-3-methylhepta-4,6-dien-1-ynyl]pyrazole has a molecular weight of 186.26 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4Z)-3-methylhepta-4,6-dien-1-ynyl]pyrazole is sourced from PubChem (CID 126732393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).