1-methyl-4-penta-1,3-dien-3-ylpyrazole

C9H12N2 — CID 123742620

IUPAC1-methyl-4-penta-1,3-dien-3-ylpyrazole
SMILESC=CC(=CC)c1cnn(C)c1
InChIInChI=1S/C9H12N2/c1-4-8(5-2)9-6-10-11(3)7-9/h4-7H,1H2,2-3H3
InChIKeyHYFCPYYDDQRPFY-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.01
Rot. Bonds2

About 1-methyl-4-penta-1,3-dien-3-ylpyrazole

1-methyl-4-penta-1,3-dien-3-ylpyrazole (PubChem CID 123742620) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 1-methyl-4-penta-1,3-dien-3-ylpyrazole.

Molecular Properties

Compound Name1-methyl-4-penta-1,3-dien-3-ylpyrazole
PubChem CID123742620
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name1-methyl-4-penta-1,3-dien-3-ylpyrazole
SMILESC=CC(=CC)c1cnn(C)c1
InChIInChI=1S/C9H12N2/c1-4-8(5-2)9-6-10-11(3)7-9/h4-7H,1H2,2-3H3
InChIKeyHYFCPYYDDQRPFY-UHFFFAOYSA-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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Related Compounds

4-ethenyl-1-methyl-1H-pyrazole
CID 21825964
4-((1E)-3-chloroprop-1-en-1-yl)-1-methyl-1H-pyrazole
CID 121514065
2-[[1-(2-Cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
CID 2309217
4-Ethyl-1-methylpyrazole
CID 22948535
4-Ethenyl-1-ethyl-3-(trifluoromethyl)pyrazole
CID 118357782
(1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine
CID 118951926
4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole
CID 118951977
4-(3-Fluorobuta-1,3-dien-2-yl)-1-methylpyrazole
CID 123160841
4-(1-Fluorobut-2-en-2-yl)-1-methylpyrazole
CID 123461946
4-[5-(Difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole
CID 123878340
4-(4-Fluorobuta-1,3-dien-2-yl)-1-methylpyrazole
CID 123913279
7-Ethenyl-3-fluoro-5-(1-methylpyrazol-4-yl)cyclohepta-1,2,4,6-tetraen-1-amine
CID 126763540

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-penta-1,3-dien-3-ylpyrazole?
The IUPAC name of 1-methyl-4-penta-1,3-dien-3-ylpyrazole (CID 123742620) is 1-methyl-4-penta-1,3-dien-3-ylpyrazole.
What is the SMILES notation for 1-methyl-4-penta-1,3-dien-3-ylpyrazole?
The canonical SMILES for 1-methyl-4-penta-1,3-dien-3-ylpyrazole is C=CC(=CC)c1cnn(C)c1.
What is the InChIKey of 1-methyl-4-penta-1,3-dien-3-ylpyrazole?
The InChIKey is HYFCPYYDDQRPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-4-8(5-2)9-6-10-11(3)7-9/h4-7H,1H2,2-3H3.
What are the key properties of 1-methyl-4-penta-1,3-dien-3-ylpyrazole?
1-methyl-4-penta-1,3-dien-3-ylpyrazole 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-4-penta-1,3-dien-3-ylpyrazole is sourced from PubChem (CID 123742620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).