1-methyl-4-(4-methylidenehepta-2,5-dien-2-yl)pyrazole

C12H16N2 — CID 123505775

IUPAC1-methyl-4-(4-methylidenehepta-2,5-dien-2-yl)pyrazole
SMILESC=C(C=CC)C=C(C)c1cnn(C)c1
InChIInChI=1S/C12H16N2/c1-5-6-10(2)7-11(3)12-8-13-14(4)9-12/h5-9H,2H2,1,3-4H3
InChIKeyDQOWZSBZKGGWTA-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.96
Rot. Bonds3

About 1-methyl-4-(4-methylidenehepta-2,5-dien-2-yl)pyrazole

1-methyl-4-(4-methylidenehepta-2,5-dien-2-yl)pyrazole (PubChem CID 123505775) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-methyl-4-(4-methylidenehepta-2,5-dien-2-yl)pyrazole.

Molecular Properties

Compound Name1-methyl-4-(4-methylidenehepta-2,5-dien-2-yl)pyrazole
PubChem CID123505775
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name1-methyl-4-(4-methylidenehepta-2,5-dien-2-yl)pyrazole
SMILESC=C(C=CC)C=C(C)c1cnn(C)c1
InChIInChI=1S/C12H16N2/c1-5-6-10(2)7-11(3)12-8-13-14(4)9-12/h5-9H,2H2,1,3-4H3
InChIKeyDQOWZSBZKGGWTA-UHFFFAOYSA-N
XLogP2.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.96
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

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CID 21825964
4-((1E)-3-chloroprop-1-en-1-yl)-1-methyl-1H-pyrazole
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4-Ethyl-1-methylpyrazole
CID 22948535
(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
5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole
CID 130336812
1-(2,2-difluoroethyl)-4-[(E)-prop-1-enyl]pyrazole
CID 132036005

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylidenehepta-2,5-dien-2-yl)pyrazole?
The IUPAC name of 1-methyl-4-(4-methylidenehepta-2,5-dien-2-yl)pyrazole (CID 123505775) is 1-methyl-4-(4-methylidenehepta-2,5-dien-2-yl)pyrazole.
What is the SMILES notation for 1-methyl-4-(4-methylidenehepta-2,5-dien-2-yl)pyrazole?
The canonical SMILES for 1-methyl-4-(4-methylidenehepta-2,5-dien-2-yl)pyrazole is C=C(C=CC)C=C(C)c1cnn(C)c1.
What is the InChIKey of 1-methyl-4-(4-methylidenehepta-2,5-dien-2-yl)pyrazole?
The InChIKey is DQOWZSBZKGGWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-5-6-10(2)7-11(3)12-8-13-14(4)9-12/h5-9H,2H2,1,3-4H3.
What are the key properties of 1-methyl-4-(4-methylidenehepta-2,5-dien-2-yl)pyrazole?
1-methyl-4-(4-methylidenehepta-2,5-dien-2-yl)pyrazole has a molecular weight of 188.27 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylidenehepta-2,5-dien-2-yl)pyrazole is sourced from PubChem (CID 123505775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).