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

C20H17ClF2N4O3 — CID 146440154

IUPAC10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
SMILESCC(C)N1Cc2cc(-c3cnn(C(F)F)c3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C20H17ClF2N4O3/c1-10(2)26-8-11-3-13(12-6-24-25(7-12)20(22)23)16(21)4-14(11)17-5-18(28)15(19(29)30)9-27(17)26/h3-7,9-10,20H,8H2,1-2H3,(H,29,30)
InChIKeyACTREMMLUMFMTQ-UHFFFAOYSA-N
MW434.83 g/mol
LogP3.99
Rot. Bonds4

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

10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (PubChem CID 146440154) has the molecular formula C20H17ClF2N4O3 and a molecular weight of 434.83 g/mol. Its IUPAC name is 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.

Molecular Properties

Compound Name10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
PubChem CID146440154
Molecular FormulaC20H17ClF2N4O3
Molecular Weight434.83 g/mol
Exact Mass434.10
IUPAC Name10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
SMILESCC(C)N1Cc2cc(-c3cnn(C(F)F)c3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C20H17ClF2N4O3/c1-10(2)26-8-11-3-13(12-6-24-25(7-12)20(22)23)16(21)4-14(11)17-5-18(28)15(19(29)30)9-27(17)26/h3-7,9-10,20H,8H2,1-2H3,(H,29,30)
InChIKeyACTREMMLUMFMTQ-UHFFFAOYSA-N
XLogP3.99
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The IUPAC name of 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (CID 146440154) is 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.
What is the SMILES notation for 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The canonical SMILES for 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is CC(C)N1Cc2cc(-c3cnn(C(F)F)c3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The InChIKey is ACTREMMLUMFMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O3/c1-10(2)26-8-11-3-13(12-6-24-25(7-12)20(22)23)16(21)4-14(11)17-5-18(28)15(19(29)30)9-27(17)26/h3-7,9-10,20H,8H2,1-2H3,(H,29,30).
What are the key properties of 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid has a molecular weight of 434.83 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is sourced from PubChem (CID 146440154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).