5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine;dihydrochloride

C16H15Cl2F3N4 — CID 72941990

IUPAC5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine;dihydrochloride
SMILESCc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1.Cl.Cl
InChIInChI=1S/C16H13F3N4.2ClH/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19;;/h2-8,16H,9H2,1H3;2*1H
InChIKeyOJBLXSPBJMGZDN-UHFFFAOYSA-N
MW391.22 g/mol
LogP4.62
Rot. Bonds4

About 5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine;dihydrochloride

5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine;dihydrochloride (PubChem CID 72941990) has the molecular formula C16H15Cl2F3N4 and a molecular weight of 391.22 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine;dihydrochloride.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine;dihydrochloride
PubChem CID72941990
Molecular FormulaC16H15Cl2F3N4
Molecular Weight391.22 g/mol
Exact Mass390.06
IUPAC Name5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine;dihydrochloride
SMILESCc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1.Cl.Cl
InChIInChI=1S/C16H13F3N4.2ClH/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19;;/h2-8,16H,9H2,1H3;2*1H
InChIKeyOJBLXSPBJMGZDN-UHFFFAOYSA-N
XLogP4.62
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine;dihydrochloride?
The IUPAC name of 5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine;dihydrochloride (CID 72941990) is 5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine;dihydrochloride.
What is the SMILES notation for 5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine;dihydrochloride?
The canonical SMILES for 5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine;dihydrochloride is Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1.Cl.Cl.
What is the InChIKey of 5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine;dihydrochloride?
The InChIKey is OJBLXSPBJMGZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4.2ClH/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19;;/h2-8,16H,9H2,1H3;2*1H.
What are the key properties of 5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine;dihydrochloride?
5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine;dihydrochloride has a molecular weight of 391.22 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine;dihydrochloride is sourced from PubChem (CID 72941990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).