4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

C16H16Cl2N6O3 — CID 24768620

IUPAC4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(Cl)c(OCC(C)n2cnnn2)c1Cl
InChIInChI=1S/C16H16Cl2N6O3/c1-8(24-7-19-21-22-24)6-27-15-11(17)5-4-10(13(15)18)14(25)12-9(2)20-23(3)16(12)26/h4-5,7-8,20H,6H2,1-3H3
InChIKeyXXCIAYGJQDDGCM-UHFFFAOYSA-N
MW411.25 g/mol
LogP2.19
Rot. Bonds6

About 4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 24768620) has the molecular formula C16H16Cl2N6O3 and a molecular weight of 411.25 g/mol. Its IUPAC name is 4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID24768620
Molecular FormulaC16H16Cl2N6O3
Molecular Weight411.25 g/mol
Exact Mass410.07
IUPAC Name4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(Cl)c(OCC(C)n2cnnn2)c1Cl
InChIInChI=1S/C16H16Cl2N6O3/c1-8(24-7-19-21-22-24)6-27-15-11(17)5-4-10(13(15)18)14(25)12-9(2)20-23(3)16(12)26/h4-5,7-8,20H,6H2,1-3H3
InChIKeyXXCIAYGJQDDGCM-UHFFFAOYSA-N
XLogP2.19
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 24768620) is 4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(Cl)c(OCC(C)n2cnnn2)c1Cl.
What is the InChIKey of 4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is XXCIAYGJQDDGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N6O3/c1-8(24-7-19-21-22-24)6-27-15-11(17)5-4-10(13(15)18)14(25)12-9(2)20-23(3)16(12)26/h4-5,7-8,20H,6H2,1-3H3.
What are the key properties of 4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 411.25 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 24768620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).