bis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone

C21H18N4O — CID 118549359

IUPACbis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cc2ccn[nH]2)cc1)c1ccc(Cc2ccn[nH]2)cc1
InChIInChI=1S/C21H18N4O/c26-21(17-5-1-15(2-6-17)13-19-9-11-22-24-19)18-7-3-16(4-8-18)14-20-10-12-23-25-20/h1-12H,13-14H2,(H,22,24)(H,23,25)
InChIKeyJIGDIMXHOCRMMH-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.55
Rot. Bonds6

About bis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone

bis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone (PubChem CID 118549359) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is bis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Namebis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone
PubChem CID118549359
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Namebis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cc2ccn[nH]2)cc1)c1ccc(Cc2ccn[nH]2)cc1
InChIInChI=1S/C21H18N4O/c26-21(17-5-1-15(2-6-17)13-19-9-11-22-24-19)18-7-3-16(4-8-18)14-20-10-12-23-25-20/h1-12H,13-14H2,(H,22,24)(H,23,25)
InChIKeyJIGDIMXHOCRMMH-UHFFFAOYSA-N
XLogP3.55
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone?
The IUPAC name of bis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone (CID 118549359) is bis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone.
What is the SMILES notation for bis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone?
The canonical SMILES for bis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone is O=C(c1ccc(Cc2ccn[nH]2)cc1)c1ccc(Cc2ccn[nH]2)cc1.
What is the InChIKey of bis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone?
The InChIKey is JIGDIMXHOCRMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c26-21(17-5-1-15(2-6-17)13-19-9-11-22-24-19)18-7-3-16(4-8-18)14-20-10-12-23-25-20/h1-12H,13-14H2,(H,22,24)(H,23,25).
What are the key properties of bis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone?
bis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone has a molecular weight of 342.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone is sourced from PubChem (CID 118549359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).