1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxamide

C27H27FN8O3 — CID 71008122

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxamide
SMILESCn1ccc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc2C(N)=O)n1
InChIInChI=1S/C27H27FN8O3/c1-27(2,3)16-10-15-12-30-36(26(39)23(15)19(28)11-16)21-7-5-6-20(18(21)14-37)35-13-17(24(29)38)25(33-35)31-22-8-9-34(4)32-22/h5-13,37H,14H2,1-4H3,(H2,29,38)(H,31,32,33)
InChIKeyFULDDBKJNGHNHW-UHFFFAOYSA-N
MW530.56 g/mol
LogP3.08
Rot. Bonds6

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxamide

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxamide (PubChem CID 71008122) has the molecular formula C27H27FN8O3 and a molecular weight of 530.56 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxamide
PubChem CID71008122
Molecular FormulaC27H27FN8O3
Molecular Weight530.56 g/mol
Exact Mass530.22
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxamide
SMILESCn1ccc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc2C(N)=O)n1
InChIInChI=1S/C27H27FN8O3/c1-27(2,3)16-10-15-12-30-36(26(39)23(15)19(28)11-16)21-7-5-6-20(18(21)14-37)35-13-17(24(29)38)25(33-35)31-22-8-9-34(4)32-22/h5-13,37H,14H2,1-4H3,(H2,29,38)(H,31,32,33)
InChIKeyFULDDBKJNGHNHW-UHFFFAOYSA-N
XLogP3.08
TPSA145.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 53.08
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-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxamide (CID 71008122) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxamide is Cn1ccc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc2C(N)=O)n1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxamide?
The InChIKey is FULDDBKJNGHNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O3/c1-27(2,3)16-10-15-12-30-36(26(39)23(15)19(28)11-16)21-7-5-6-20(18(21)14-37)35-13-17(24(29)38)25(33-35)31-22-8-9-34(4)32-22/h5-13,37H,14H2,1-4H3,(H2,29,38)(H,31,32,33).
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxamide?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxamide has a molecular weight of 530.56 g/mol, XLogP of 3.08, 6 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-[(1-methylpyrazol-3-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 71008122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).