4-methyl-5-pyren-1-yl-1H-pyrazole

C20H14N2 — CID 91497097

IUPAC4-methyl-5-pyren-1-yl-1H-pyrazole
SMILESCc1cn[nH]c1-c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H14N2/c1-12-11-21-22-20(12)17-10-8-15-6-5-13-3-2-4-14-7-9-16(17)19(15)18(13)14/h2-11H,1H3,(H,21,22)
InChIKeyHDFYSPNKRHLPGG-UHFFFAOYSA-N
MW282.35 g/mol
LogP5.28
Rot. Bonds1

About 4-methyl-5-pyren-1-yl-1H-pyrazole

4-methyl-5-pyren-1-yl-1H-pyrazole (PubChem CID 91497097) has the molecular formula C20H14N2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-methyl-5-pyren-1-yl-1H-pyrazole.

Molecular Properties

Compound Name4-methyl-5-pyren-1-yl-1H-pyrazole
PubChem CID91497097
Molecular FormulaC20H14N2
Molecular Weight282.35 g/mol
Exact Mass282.12
IUPAC Name4-methyl-5-pyren-1-yl-1H-pyrazole
SMILESCc1cn[nH]c1-c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H14N2/c1-12-11-21-22-20(12)17-10-8-15-6-5-13-3-2-4-14-7-9-16(17)19(15)18(13)14/h2-11H,1H3,(H,21,22)
InChIKeyHDFYSPNKRHLPGG-UHFFFAOYSA-N
XLogP5.28
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.35
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-4-phenylpyrazol
CID 139601
5-benzhydryl-1H-pyrazole
CID 2806015
4-Methyl-3-phenyl-1H-pyrazole
CID 283921
2-[4-(3-Methyl-1H-pyrazol-4-YL)phenyl]ethanamine
CID 16122634
3-(naphthalen-1-yl)-1H-pyrazole
CID 2737035
6-methyl-4-phenyl-1H-indazole
CID 127046306
[4-(5-methyl-1H-pyrazol-4-yl)phenyl]methanamine
CID 16658020
7,10-Dimethyl-1,4,5,6-tetrahydro-1,2-diaza-benzo[e]azulene
CID 44330650
4-phenyl-6-propan-2-yl-1H-indazole
CID 127047212
1,4,5,6-Tetrahydro-1,2-diaza-benzo[e]azulene
CID 418856
3,4-Diphenylpyrazole
CID 301743
4,5-dihydro-1H-benzo(g)indazole
CID 3398588

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-pyren-1-yl-1H-pyrazole?
The IUPAC name of 4-methyl-5-pyren-1-yl-1H-pyrazole (CID 91497097) is 4-methyl-5-pyren-1-yl-1H-pyrazole.
What is the SMILES notation for 4-methyl-5-pyren-1-yl-1H-pyrazole?
The canonical SMILES for 4-methyl-5-pyren-1-yl-1H-pyrazole is Cc1cn[nH]c1-c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 4-methyl-5-pyren-1-yl-1H-pyrazole?
The InChIKey is HDFYSPNKRHLPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2/c1-12-11-21-22-20(12)17-10-8-15-6-5-13-3-2-4-14-7-9-16(17)19(15)18(13)14/h2-11H,1H3,(H,21,22).
What are the key properties of 4-methyl-5-pyren-1-yl-1H-pyrazole?
4-methyl-5-pyren-1-yl-1H-pyrazole has a molecular weight of 282.35 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-pyren-1-yl-1H-pyrazole is sourced from PubChem (CID 91497097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).