4-anthracen-1-yl-1H-pyrazole

C17H12N2 — CID 91120049

IUPAC4-anthracen-1-yl-1H-pyrazole
SMILESc1ccc2cc3c(-c4cn[nH]c4)cccc3cc2c1
InChIInChI=1S/C17H12N2/c1-2-5-13-9-17-14(8-12(13)4-1)6-3-7-16(17)15-10-18-19-11-15/h1-11H,(H,18,19)
InChIKeyIKHBBSJVJOMVEM-UHFFFAOYSA-N
MW244.30 g/mol
LogP4.38
Rot. Bonds1

About 4-anthracen-1-yl-1H-pyrazole

4-anthracen-1-yl-1H-pyrazole (PubChem CID 91120049) has the molecular formula C17H12N2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 4-anthracen-1-yl-1H-pyrazole.

Molecular Properties

Compound Name4-anthracen-1-yl-1H-pyrazole
PubChem CID91120049
Molecular FormulaC17H12N2
Molecular Weight244.30 g/mol
Exact Mass244.10
IUPAC Name4-anthracen-1-yl-1H-pyrazole
SMILESc1ccc2cc3c(-c4cn[nH]c4)cccc3cc2c1
InChIInChI=1S/C17H12N2/c1-2-5-13-9-17-14(8-12(13)4-1)6-3-7-16(17)15-10-18-19-11-15/h1-11H,(H,18,19)
InChIKeyIKHBBSJVJOMVEM-UHFFFAOYSA-N
XLogP4.38
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-anthracen-1-yl-1H-pyrazole?
The IUPAC name of 4-anthracen-1-yl-1H-pyrazole (CID 91120049) is 4-anthracen-1-yl-1H-pyrazole.
What is the SMILES notation for 4-anthracen-1-yl-1H-pyrazole?
The canonical SMILES for 4-anthracen-1-yl-1H-pyrazole is c1ccc2cc3c(-c4cn[nH]c4)cccc3cc2c1.
What is the InChIKey of 4-anthracen-1-yl-1H-pyrazole?
The InChIKey is IKHBBSJVJOMVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2/c1-2-5-13-9-17-14(8-12(13)4-1)6-3-7-16(17)15-10-18-19-11-15/h1-11H,(H,18,19).
What are the key properties of 4-anthracen-1-yl-1H-pyrazole?
4-anthracen-1-yl-1H-pyrazole has a molecular weight of 244.30 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anthracen-1-yl-1H-pyrazole is sourced from PubChem (CID 91120049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).