butan-1-ol;1-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-5-(1-methylpyrazol-4-yl)imidazole

C17H26N4O — CID 143419134

IUPACbutan-1-ol;1-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-5-(1-methylpyrazol-4-yl)imidazole
SMILESC=C(C)/C=C\c1ncc(-c2cnn(C)c2)n1C.CCCCO
InChIInChI=1S/C13H16N4.C4H10O/c1-10(2)5-6-13-14-8-12(17(13)4)11-7-15-16(3)9-11;1-2-3-4-5/h5-9H,1H2,2-4H3;5H,2-4H2,1H3/b6-5-;
InChIKeyZWTWPZZOQZOTMX-YSMBQZINSA-N
MW302.42 g/mol
LogP3.19
Rot. Bonds5

About butan-1-ol;1-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-5-(1-methylpyrazol-4-yl)imidazole

butan-1-ol;1-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-5-(1-methylpyrazol-4-yl)imidazole (PubChem CID 143419134) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is butan-1-ol;1-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-5-(1-methylpyrazol-4-yl)imidazole.

Molecular Properties

Compound Namebutan-1-ol;1-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-5-(1-methylpyrazol-4-yl)imidazole
PubChem CID143419134
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Namebutan-1-ol;1-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-5-(1-methylpyrazol-4-yl)imidazole
SMILESC=C(C)/C=C\c1ncc(-c2cnn(C)c2)n1C.CCCCO
InChIInChI=1S/C13H16N4.C4H10O/c1-10(2)5-6-13-14-8-12(17(13)4)11-7-15-16(3)9-11;1-2-3-4-5/h5-9H,1H2,2-4H3;5H,2-4H2,1H3/b6-5-;
InChIKeyZWTWPZZOQZOTMX-YSMBQZINSA-N
XLogP3.19
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;1-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-5-(1-methylpyrazol-4-yl)imidazole?
The IUPAC name of butan-1-ol;1-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-5-(1-methylpyrazol-4-yl)imidazole (CID 143419134) is butan-1-ol;1-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-5-(1-methylpyrazol-4-yl)imidazole.
What is the SMILES notation for butan-1-ol;1-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-5-(1-methylpyrazol-4-yl)imidazole?
The canonical SMILES for butan-1-ol;1-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-5-(1-methylpyrazol-4-yl)imidazole is C=C(C)/C=C\c1ncc(-c2cnn(C)c2)n1C.CCCCO.
What is the InChIKey of butan-1-ol;1-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-5-(1-methylpyrazol-4-yl)imidazole?
The InChIKey is ZWTWPZZOQZOTMX-YSMBQZINSA-N. The full InChI is InChI=1S/C13H16N4.C4H10O/c1-10(2)5-6-13-14-8-12(17(13)4)11-7-15-16(3)9-11;1-2-3-4-5/h5-9H,1H2,2-4H3;5H,2-4H2,1H3/b6-5-;.
What are the key properties of butan-1-ol;1-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-5-(1-methylpyrazol-4-yl)imidazole?
butan-1-ol;1-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-5-(1-methylpyrazol-4-yl)imidazole has a molecular weight of 302.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;1-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-5-(1-methylpyrazol-4-yl)imidazole is sourced from PubChem (CID 143419134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).