1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole

C9H12N2 — CID 166472401

IUPAC1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole
SMILESC=C(C)/C=C\c1ccnn1C
InChIInChI=1S/C9H12N2/c1-8(2)4-5-9-6-7-10-11(9)3/h4-7H,1H2,2-3H3/b5-4-
InChIKeyLTTHUUCTQOYIFX-PLNGDYQASA-N
MW148.21 g/mol
LogP2.01
Rot. Bonds2

About 1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole

1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole (PubChem CID 166472401) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole.

Molecular Properties

Compound Name1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole
PubChem CID166472401
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole
SMILESC=C(C)/C=C\c1ccnn1C
InChIInChI=1S/C9H12N2/c1-8(2)4-5-9-6-7-10-11(9)3/h4-7H,1H2,2-3H3/b5-4-
InChIKeyLTTHUUCTQOYIFX-PLNGDYQASA-N
XLogP2.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole?
The IUPAC name of 1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole (CID 166472401) is 1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole.
What is the SMILES notation for 1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole?
The canonical SMILES for 1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole is C=C(C)/C=C\c1ccnn1C.
What is the InChIKey of 1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole?
The InChIKey is LTTHUUCTQOYIFX-PLNGDYQASA-N. The full InChI is InChI=1S/C9H12N2/c1-8(2)4-5-9-6-7-10-11(9)3/h4-7H,1H2,2-3H3/b5-4-.
What are the key properties of 1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole?
1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole has a molecular weight of 148.21 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole is sourced from PubChem (CID 166472401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).