2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile

C23H27ClN6O2 — CID 166176025

IUPAC2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile
SMILESCn1ncc(C2CCC3C(=O)NNC(CN)C3C2)c1-c1cc(Cl)cc(OC2CC2)c1C#N
InChIInChI=1S/C23H27ClN6O2/c1-30-22(17-7-13(24)8-21(18(17)9-25)32-14-3-4-14)19(11-27-30)12-2-5-15-16(6-12)20(10-26)28-29-23(15)31/h7-8,11-12,14-16,20,28H,2-6,10,26H2,1H3,(H,29,31)
InChIKeyZTRKFXRHZPFEQX-UHFFFAOYSA-N
MW454.96 g/mol
LogP2.61
Rot. Bonds5

About 2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile

2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile (PubChem CID 166176025) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile
PubChem CID166176025
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile
SMILESCn1ncc(C2CCC3C(=O)NNC(CN)C3C2)c1-c1cc(Cl)cc(OC2CC2)c1C#N
InChIInChI=1S/C23H27ClN6O2/c1-30-22(17-7-13(24)8-21(18(17)9-25)32-14-3-4-14)19(11-27-30)12-2-5-15-16(6-12)20(10-26)28-29-23(15)31/h7-8,11-12,14-16,20,28H,2-6,10,26H2,1H3,(H,29,31)
InChIKeyZTRKFXRHZPFEQX-UHFFFAOYSA-N
XLogP2.61
TPSA117.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile?
The IUPAC name of 2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile (CID 166176025) is 2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile.
What is the SMILES notation for 2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile?
The canonical SMILES for 2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile is Cn1ncc(C2CCC3C(=O)NNC(CN)C3C2)c1-c1cc(Cl)cc(OC2CC2)c1C#N.
What is the InChIKey of 2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile?
The InChIKey is ZTRKFXRHZPFEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-30-22(17-7-13(24)8-21(18(17)9-25)32-14-3-4-14)19(11-27-30)12-2-5-15-16(6-12)20(10-26)28-29-23(15)31/h7-8,11-12,14-16,20,28H,2-6,10,26H2,1H3,(H,29,31).
What are the key properties of 2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile?
2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile has a molecular weight of 454.96 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxybenzonitrile is sourced from PubChem (CID 166176025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).