4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole

C9H12N2 — CID 126725560

IUPAC4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole
SMILESC=C/C=C\c1c(C)n[nH]c1C
InChIInChI=1S/C9H12N2/c1-4-5-6-9-7(2)10-11-8(9)3/h4-6H,1H2,2-3H3,(H,10,11)/b6-5-
InChIKeyIFJGNYLDFLZYKR-WAYWQWQTSA-N
MW148.21 g/mol
LogP2.23
Rot. Bonds2

About 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole

4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole (PubChem CID 126725560) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole
PubChem CID126725560
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole
SMILESC=C/C=C\c1c(C)n[nH]c1C
InChIInChI=1S/C9H12N2/c1-4-5-6-9-7(2)10-11-8(9)3/h4-6H,1H2,2-3H3,(H,10,11)/b6-5-
InChIKeyIFJGNYLDFLZYKR-WAYWQWQTSA-N
XLogP2.23
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole (CID 126725560) is 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole is C=C/C=C\c1c(C)n[nH]c1C.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole?
The InChIKey is IFJGNYLDFLZYKR-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H12N2/c1-4-5-6-9-7(2)10-11-8(9)3/h4-6H,1H2,2-3H3,(H,10,11)/b6-5-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole?
4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole has a molecular weight of 148.21 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 126725560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).