9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid

C23H24F2N4O4 — CID 135296725

IUPAC9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
SMILESCCC(C)(C)N1Cc2cc(-c3cnn(C(F)F)c3)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H24F2N4O4/c1-5-23(2,3)29-11-13-6-16(14-9-26-27(10-14)22(24)25)20(33-4)7-15(13)18-8-19(30)17(21(31)32)12-28(18)29/h6-10,12,22H,5,11H2,1-4H3,(H,31,32)
InChIKeyJBARFJAQNRODPQ-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.12
Rot. Bonds6

About 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid

9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (PubChem CID 135296725) has the molecular formula C23H24F2N4O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.

Molecular Properties

Compound Name9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
PubChem CID135296725
Molecular FormulaC23H24F2N4O4
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Name9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
SMILESCCC(C)(C)N1Cc2cc(-c3cnn(C(F)F)c3)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H24F2N4O4/c1-5-23(2,3)29-11-13-6-16(14-9-26-27(10-14)22(24)25)20(33-4)7-15(13)18-8-19(30)17(21(31)32)12-28(18)29/h6-10,12,22H,5,11H2,1-4H3,(H,31,32)
InChIKeyJBARFJAQNRODPQ-UHFFFAOYSA-N
XLogP4.12
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The IUPAC name of 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (CID 135296725) is 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.
What is the SMILES notation for 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The canonical SMILES for 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is CCC(C)(C)N1Cc2cc(-c3cnn(C(F)F)c3)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The InChIKey is JBARFJAQNRODPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O4/c1-5-23(2,3)29-11-13-6-16(14-9-26-27(10-14)22(24)25)20(33-4)7-15(13)18-8-19(30)17(21(31)32)12-28(18)29/h6-10,12,22H,5,11H2,1-4H3,(H,31,32).
What are the key properties of 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid has a molecular weight of 458.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is sourced from PubChem (CID 135296725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).