[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methylazanium

C23H19ClFN6O2+ — CID 162421361

IUPAC[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methylazanium
SMILESCn1ncc(-c2ccc3c(=O)[nH]nc(C[NH3+])c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
InChIInChI=1S/C23H18ClFN6O2/c1-31-22(20-15(8-26)19(33-12-3-4-12)7-17(24)21(20)25)16(10-28-31)11-2-5-13-14(6-11)18(9-27)29-30-23(13)32/h2,5-7,10,12H,3-4,9,27H2,1H3,(H,30,32)/p+1
InChIKeyBZKIOORWZAXIBA-UHFFFAOYSA-O
MW465.90 g/mol
LogP2.94
Rot. Bonds5

About [7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methylazanium

[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methylazanium (PubChem CID 162421361) has the molecular formula C23H19ClFN6O2+ and a molecular weight of 465.90 g/mol. Its IUPAC name is [7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methylazanium.

Molecular Properties

Compound Name[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methylazanium
PubChem CID162421361
Molecular FormulaC23H19ClFN6O2+
Molecular Weight465.90 g/mol
Exact Mass465.12
IUPAC Name[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methylazanium
SMILESCn1ncc(-c2ccc3c(=O)[nH]nc(C[NH3+])c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
InChIInChI=1S/C23H18ClFN6O2/c1-31-22(20-15(8-26)19(33-12-3-4-12)7-17(24)21(20)25)16(10-28-31)11-2-5-13-14(6-11)18(9-27)29-30-23(13)32/h2,5-7,10,12H,3-4,9,27H2,1H3,(H,30,32)/p+1
InChIKeyBZKIOORWZAXIBA-UHFFFAOYSA-O
XLogP2.94
TPSA124.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.90
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methylazanium?
The IUPAC name of [7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methylazanium (CID 162421361) is [7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methylazanium.
What is the SMILES notation for [7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methylazanium?
The canonical SMILES for [7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methylazanium is Cn1ncc(-c2ccc3c(=O)[nH]nc(C[NH3+])c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N.
What is the InChIKey of [7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methylazanium?
The InChIKey is BZKIOORWZAXIBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18ClFN6O2/c1-31-22(20-15(8-26)19(33-12-3-4-12)7-17(24)21(20)25)16(10-28-31)11-2-5-13-14(6-11)18(9-27)29-30-23(13)32/h2,5-7,10,12H,3-4,9,27H2,1H3,(H,30,32)/p+1.
What are the key properties of [7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methylazanium?
[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methylazanium has a molecular weight of 465.90 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methylazanium is sourced from PubChem (CID 162421361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).