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

C21H20F2N4O4 — CID 146440037

IUPAC9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
SMILESCOc1cc2c(cc1-c1cnn(C(F)F)c1)CN(C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C21H20F2N4O4/c1-11(2)26-9-12-4-15(13-7-24-25(8-13)21(22)23)19(31-3)5-14(12)17-6-18(28)16(20(29)30)10-27(17)26/h4-8,10-11,21H,9H2,1-3H3,(H,29,30)
InChIKeyVFTMFJOMMKXUOW-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.34
Rot. Bonds5

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

9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (PubChem CID 146440037) has the molecular formula C21H20F2N4O4 and a molecular weight of 430.41 g/mol. Its IUPAC name is 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.

Molecular Properties

Compound Name9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
PubChem CID146440037
Molecular FormulaC21H20F2N4O4
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
SMILESCOc1cc2c(cc1-c1cnn(C(F)F)c1)CN(C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C21H20F2N4O4/c1-11(2)26-9-12-4-15(13-7-24-25(8-13)21(22)23)19(31-3)5-14(12)17-6-18(28)16(20(29)30)10-27(17)26/h4-8,10-11,21H,9H2,1-3H3,(H,29,30)
InChIKeyVFTMFJOMMKXUOW-UHFFFAOYSA-N
XLogP3.34
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.34
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-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The IUPAC name of 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (CID 146440037) is 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.
What is the SMILES notation for 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The canonical SMILES for 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is COc1cc2c(cc1-c1cnn(C(F)F)c1)CN(C(C)C)n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The InChIKey is VFTMFJOMMKXUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4/c1-11(2)26-9-12-4-15(13-7-24-25(8-13)21(22)23)19(31-3)5-14(12)17-6-18(28)16(20(29)30)10-27(17)26/h4-8,10-11,21H,9H2,1-3H3,(H,29,30).
What are the key properties of 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid has a molecular weight of 430.41 g/mol, XLogP of 3.34, 5 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-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is sourced from PubChem (CID 146440037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).