4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane

C23H47N3 — CID 143843846

IUPAC4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane
SMILESC=C(CC)c1cnn(C(/C=C\C)=C/C)c1NC.CC.CC.CC.CCC
InChIInChI=1S/C14H21N3.C3H8.3C2H6/c1-6-9-12(8-3)17-14(15-5)13(10-16-17)11(4)7-2;1-3-2;3*1-2/h6,8-10,15H,4,7H2,1-3,5H3;3H2,1-2H3;3*1-2H3/b9-6-,12-8+;;;;
InChIKeyXAOLPTIIIVDNIA-DZBXRKGASA-N
MW365.65 g/mol
LogP8.28
Rot. Bonds5

About 4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane

4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane (PubChem CID 143843846) has the molecular formula C23H47N3 and a molecular weight of 365.65 g/mol. Its IUPAC name is 4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane.

Molecular Properties

Compound Name4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane
PubChem CID143843846
Molecular FormulaC23H47N3
Molecular Weight365.65 g/mol
Exact Mass365.38
IUPAC Name4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane
SMILESC=C(CC)c1cnn(C(/C=C\C)=C/C)c1NC.CC.CC.CC.CCC
InChIInChI=1S/C14H21N3.C3H8.3C2H6/c1-6-9-12(8-3)17-14(15-5)13(10-16-17)11(4)7-2;1-3-2;3*1-2/h6,8-10,15H,4,7H2,1-3,5H3;3H2,1-2H3;3*1-2H3/b9-6-,12-8+;;;;
InChIKeyXAOLPTIIIVDNIA-DZBXRKGASA-N
XLogP8.28
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.65
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E,7E)-3,15-dimethyl-2,9,14,15-tetrazabicyclo[10.3.0]pentadeca-1(12),3,7,13-tetraene
CID 137200370
ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866595
N-(1-cyclopropylpropan-2-yl)cyclohexanamine;N'-[(1Z)-3-[1-methyl-5-(methylamino)pyrazol-4-yl]buta-1,3-dienyl]ethanimidamide
CID 143574862
ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine
CID 144717413
1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole
CID 146581229
N-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide
CID 166932609
5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866596
N'-[(1Z)-3-[1-methyl-5-(methylamino)pyrazol-4-yl]buta-1,3-dienyl]ethanimidamide
CID 143574863
4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine
CID 143843847
N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine
CID 144717414

Frequently Asked Questions

What is the IUPAC name of 4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane?
The IUPAC name of 4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane (CID 143843846) is 4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane.
What is the SMILES notation for 4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane?
The canonical SMILES for 4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane is C=C(CC)c1cnn(C(/C=C\C)=C/C)c1NC.CC.CC.CC.CCC.
What is the InChIKey of 4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane?
The InChIKey is XAOLPTIIIVDNIA-DZBXRKGASA-N. The full InChI is InChI=1S/C14H21N3.C3H8.3C2H6/c1-6-9-12(8-3)17-14(15-5)13(10-16-17)11(4)7-2;1-3-2;3*1-2/h6,8-10,15H,4,7H2,1-3,5H3;3H2,1-2H3;3*1-2H3/b9-6-,12-8+;;;;.
What are the key properties of 4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane?
4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane has a molecular weight of 365.65 g/mol, XLogP of 8.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane is sourced from PubChem (CID 143843846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).