1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxylic acid

C34H33FN6O6 — CID 121433715

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(=O)O)c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)c3CO)ncc2c1
InChIInChI=1S/C34H33FN6O6/c1-34(2,3)22-15-21-17-36-41(32(44)29(21)26(35)16-22)28-6-4-5-27(25(28)19-42)40-18-24(33(45)46)30(38-40)37-23-9-7-20(8-10-23)31(43)39-11-13-47-14-12-39/h4-10,15-18,42H,11-14,19H2,1-3H3,(H,37,38)(H,45,46)
InChIKeyILIMKAXOPAMWLE-UHFFFAOYSA-N
MW640.67 g/mol
LogP4.41
Rot. Bonds7

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxylic acid

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxylic acid (PubChem CID 121433715) has the molecular formula C34H33FN6O6 and a molecular weight of 640.67 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxylic acid
PubChem CID121433715
Molecular FormulaC34H33FN6O6
Molecular Weight640.67 g/mol
Exact Mass640.24
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(=O)O)c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)c3CO)ncc2c1
InChIInChI=1S/C34H33FN6O6/c1-34(2,3)22-15-21-17-36-41(32(44)29(21)26(35)16-22)28-6-4-5-27(25(28)19-42)40-18-24(33(45)46)30(38-40)37-23-9-7-20(8-10-23)31(43)39-11-13-47-14-12-39/h4-10,15-18,42H,11-14,19H2,1-3H3,(H,37,38)(H,45,46)
InChIKeyILIMKAXOPAMWLE-UHFFFAOYSA-N
XLogP4.41
TPSA151.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.67
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxylic acid (CID 121433715) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxylic acid is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(=O)O)c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxylic acid?
The InChIKey is ILIMKAXOPAMWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O6/c1-34(2,3)22-15-21-17-36-41(32(44)29(21)26(35)16-22)28-6-4-5-27(25(28)19-42)40-18-24(33(45)46)30(38-40)37-23-9-7-20(8-10-23)31(43)39-11-13-47-14-12-39/h4-10,15-18,42H,11-14,19H2,1-3H3,(H,37,38)(H,45,46).
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxylic acid?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxylic acid has a molecular weight of 640.67 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 121433715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).