7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal

C20H24N4O — CID 130373774

IUPAC7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal
SMILESCn1cc(-c2ccc(-c3cnc(CCCCCCC=O)[nH]3)cc2)cn1
InChIInChI=1S/C20H24N4O/c1-24-15-18(13-22-24)16-8-10-17(11-9-16)19-14-21-20(23-19)7-5-3-2-4-6-12-25/h8-15H,2-7H2,1H3,(H,21,23)
InChIKeyPTIPXYMHQMPMND-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.17
Rot. Bonds9

About 7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal

7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal (PubChem CID 130373774) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal.

Molecular Properties

Compound Name7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal
PubChem CID130373774
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal
SMILESCn1cc(-c2ccc(-c3cnc(CCCCCCC=O)[nH]3)cc2)cn1
InChIInChI=1S/C20H24N4O/c1-24-15-18(13-22-24)16-8-10-17(11-9-16)19-14-21-20(23-19)7-5-3-2-4-6-12-25/h8-15H,2-7H2,1H3,(H,21,23)
InChIKeyPTIPXYMHQMPMND-UHFFFAOYSA-N
XLogP4.17
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal?
The IUPAC name of 7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal (CID 130373774) is 7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal.
What is the SMILES notation for 7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal?
The canonical SMILES for 7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal is Cn1cc(-c2ccc(-c3cnc(CCCCCCC=O)[nH]3)cc2)cn1.
What is the InChIKey of 7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal?
The InChIKey is PTIPXYMHQMPMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-24-15-18(13-22-24)16-8-10-17(11-9-16)19-14-21-20(23-19)7-5-3-2-4-6-12-25/h8-15H,2-7H2,1H3,(H,21,23).
What are the key properties of 7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal?
7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal has a molecular weight of 336.44 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal is sourced from PubChem (CID 130373774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).