1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

C25H22F3N5O — CID 58577770

IUPAC1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCc1cc(N2CCC(C(F)(F)F)C2)ccc1-n1ccc(=O)c(-c2ccnn2-c2ccccc2)n1
InChIInChI=1S/C25H22F3N5O/c1-17-15-20(31-13-10-18(16-31)25(26,27)28)7-8-21(17)32-14-11-23(34)24(30-32)22-9-12-29-33(22)19-5-3-2-4-6-19/h2-9,11-12,14-15,18H,10,13,16H2,1H3
InChIKeyJTPVZDDZGLHIQP-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.78
Rot. Bonds4

About 1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (PubChem CID 58577770) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.

Molecular Properties

Compound Name1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
PubChem CID58577770
Molecular FormulaC25H22F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC Name1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCc1cc(N2CCC(C(F)(F)F)C2)ccc1-n1ccc(=O)c(-c2ccnn2-c2ccccc2)n1
InChIInChI=1S/C25H22F3N5O/c1-17-15-20(31-13-10-18(16-31)25(26,27)28)7-8-21(17)32-14-11-23(34)24(30-32)22-9-12-29-33(22)19-5-3-2-4-6-19/h2-9,11-12,14-15,18H,10,13,16H2,1H3
InChIKeyJTPVZDDZGLHIQP-UHFFFAOYSA-N
XLogP4.78
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
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1-(2-methylphenyl)-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58072229
3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46219819
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CID 67993292
3-[2-(2-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 59436228
1-(2-fluoro-4-morpholin-4-ylphenyl)-5-methyl-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
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3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one
CID 46219190
3-[2-(3-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 66710696
[2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate
CID 174729751
3-[2-(4-methylphenyl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one
CID 46873186
3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one
CID 59370102

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The IUPAC name of 1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (CID 58577770) is 1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.
What is the SMILES notation for 1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The canonical SMILES for 1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is Cc1cc(N2CCC(C(F)(F)F)C2)ccc1-n1ccc(=O)c(-c2ccnn2-c2ccccc2)n1.
What is the InChIKey of 1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The InChIKey is JTPVZDDZGLHIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-17-15-20(31-13-10-18(16-31)25(26,27)28)7-8-21(17)32-14-11-23(34)24(30-32)22-9-12-29-33(22)19-5-3-2-4-6-19/h2-9,11-12,14-15,18H,10,13,16H2,1H3.
What are the key properties of 1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one has a molecular weight of 465.48 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is sourced from PubChem (CID 58577770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).