1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one

C21H12F6N4O4S — CID 59369968

IUPAC1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc(OC(F)(F)F)cc2)nc1-c1ccnn1-c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C21H12F6N4O4S/c22-20(23,24)35-15-6-4-13(5-7-15)30-11-9-18(32)19(29-30)17-8-10-28-31(17)14-2-1-3-16(12-14)36(33,34)21(25,26)27/h1-12H
InChIKeyDPOGUDOUXIUVLH-UHFFFAOYSA-N
MW530.41 g/mol
LogP4.28
Rot. Bonds5

About 1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one

1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one (PubChem CID 59369968) has the molecular formula C21H12F6N4O4S and a molecular weight of 530.41 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one.

Molecular Properties

Compound Name1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one
PubChem CID59369968
Molecular FormulaC21H12F6N4O4S
Molecular Weight530.41 g/mol
Exact Mass530.05
IUPAC Name1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc(OC(F)(F)F)cc2)nc1-c1ccnn1-c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C21H12F6N4O4S/c22-20(23,24)35-15-6-4-13(5-7-15)30-11-9-18(32)19(29-30)17-8-10-28-31(17)14-2-1-3-16(12-14)36(33,34)21(25,26)27/h1-12H
InChIKeyDPOGUDOUXIUVLH-UHFFFAOYSA-N
XLogP4.28
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one?
The IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one (CID 59369968) is 1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one.
What is the SMILES notation for 1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one?
The canonical SMILES for 1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one is O=c1ccn(-c2ccc(OC(F)(F)F)cc2)nc1-c1ccnn1-c1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one?
The InChIKey is DPOGUDOUXIUVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N4O4S/c22-20(23,24)35-15-6-4-13(5-7-15)30-11-9-18(32)19(29-30)17-8-10-28-31(17)14-2-1-3-16(12-14)36(33,34)21(25,26)27/h1-12H.
What are the key properties of 1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one?
1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one has a molecular weight of 530.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one is sourced from PubChem (CID 59369968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).