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

C23H24F2N4O4 — CID 146440100

IUPACethyl 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnn(C(F)F)c3)cc1CN2C(C)C
InChIInChI=1S/C23H24F2N4O4/c1-5-33-22(31)18-12-29-19(8-20(18)30)16-7-21(32-4)17(6-14(16)11-28(29)13(2)3)15-9-26-27(10-15)23(24)25/h6-10,12-13,23H,5,11H2,1-4H3
InChIKeyFCLQLYPPBMVTJJ-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.82
Rot. Bonds6

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

ethyl 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate (PubChem CID 146440100) has the molecular formula C23H24F2N4O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is ethyl 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate
PubChem CID146440100
Molecular FormulaC23H24F2N4O4
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Nameethyl 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnn(C(F)F)c3)cc1CN2C(C)C
InChIInChI=1S/C23H24F2N4O4/c1-5-33-22(31)18-12-29-19(8-20(18)30)16-7-21(32-4)17(6-14(16)11-28(29)13(2)3)15-9-26-27(10-15)23(24)25/h6-10,12-13,23H,5,11H2,1-4H3
InChIKeyFCLQLYPPBMVTJJ-UHFFFAOYSA-N
XLogP3.82
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
The IUPAC name of ethyl 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate (CID 146440100) is ethyl 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate.
What is the SMILES notation for ethyl 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
The canonical SMILES for ethyl 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnn(C(F)F)c3)cc1CN2C(C)C.
What is the InChIKey of ethyl 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
The InChIKey is FCLQLYPPBMVTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O4/c1-5-33-22(31)18-12-29-19(8-20(18)30)16-7-21(32-4)17(6-14(16)11-28(29)13(2)3)15-9-26-27(10-15)23(24)25/h6-10,12-13,23H,5,11H2,1-4H3.
What are the key properties of ethyl 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
ethyl 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate has a molecular weight of 458.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate is sourced from PubChem (CID 146440100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).