1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole

C14H20N4 — CID 2055740

IUPAC1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(C/C=C/Cn2nc(C)cc2C)n1
InChIInChI=1S/C14H20N4/c1-11-9-13(3)17(15-11)7-5-6-8-18-14(4)10-12(2)16-18/h5-6,9-10H,7-8H2,1-4H3/b6-5+
InChIKeyPOOAZUNAJAQOFD-AATRIKPKSA-N
MW244.34 g/mol
LogP2.57
Rot. Bonds4

About 1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole

1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole (PubChem CID 2055740) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole
PubChem CID2055740
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(C/C=C/Cn2nc(C)cc2C)n1
InChIInChI=1S/C14H20N4/c1-11-9-13(3)17(15-11)7-5-6-8-18-14(4)10-12(2)16-18/h5-6,9-10H,7-8H2,1-4H3/b6-5+
InChIKeyPOOAZUNAJAQOFD-AATRIKPKSA-N
XLogP2.57
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 565993
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1-[(Z)-3-chloro-2-methylprop-2-enyl]-3,5-dimethylpyrazole
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CID 122626197
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1-(6-chlorohexyl)-3,5-dimethylpyrazole
CID 62227990
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CID 63810790
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CID 144748277

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole (CID 2055740) is 1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole is Cc1cc(C)n(C/C=C/Cn2nc(C)cc2C)n1.
What is the InChIKey of 1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole?
The InChIKey is POOAZUNAJAQOFD-AATRIKPKSA-N. The full InChI is InChI=1S/C14H20N4/c1-11-9-13(3)17(15-11)7-5-6-8-18-14(4)10-12(2)16-18/h5-6,9-10H,7-8H2,1-4H3/b6-5+.
What are the key properties of 1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole?
1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole has a molecular weight of 244.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 2055740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).