1-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole

C16H22N4 — CID 134594404

IUPAC1-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole
SMILESC=C/C(=C\C=C/C)C1C(c2cnn(CC)c2)=CNN1C
InChIInChI=1S/C16H22N4/c1-5-8-9-13(6-2)16-15(11-17-19(16)4)14-10-18-20(7-3)12-14/h5-6,8-12,16-17H,2,7H2,1,3-4H3/b8-5-,13-9+
InChIKeyPMGRDBVJKTYJLA-IOVBKEQOSA-N
MW270.38 g/mol
LogP2.75
Rot. Bonds5

About 1-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole

1-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole (PubChem CID 134594404) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole.

Molecular Properties

Compound Name1-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole
PubChem CID134594404
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name1-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole
SMILESC=C/C(=C\C=C/C)C1C(c2cnn(CC)c2)=CNN1C
InChIInChI=1S/C16H22N4/c1-5-8-9-13(6-2)16-15(11-17-19(16)4)14-10-18-20(7-3)12-14/h5-6,8-12,16-17H,2,7H2,1,3-4H3/b8-5-,13-9+
InChIKeyPMGRDBVJKTYJLA-IOVBKEQOSA-N
XLogP2.75
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole?
The IUPAC name of 1-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole (CID 134594404) is 1-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole.
What is the SMILES notation for 1-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole?
The canonical SMILES for 1-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole is C=C/C(=C\C=C/C)C1C(c2cnn(CC)c2)=CNN1C.
What is the InChIKey of 1-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole?
The InChIKey is PMGRDBVJKTYJLA-IOVBKEQOSA-N. The full InChI is InChI=1S/C16H22N4/c1-5-8-9-13(6-2)16-15(11-17-19(16)4)14-10-18-20(7-3)12-14/h5-6,8-12,16-17H,2,7H2,1,3-4H3/b8-5-,13-9+.
What are the key properties of 1-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole?
1-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole has a molecular weight of 270.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole is sourced from PubChem (CID 134594404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).