2-[4-[4-(aminomethyl)-1-oxo-4H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile

C23H18ClFN6O2 — CID 166176128

IUPAC2-[4-[4-(aminomethyl)-1-oxo-4H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
SMILESCn1ncc(-c2ccc3c(c2)C(CN)N=NC3=O)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/h2,5-7,10,12,18H,3-4,9,27H2,1H3
InChIKeyZDASOLKJUIVCRA-UHFFFAOYSA-N
MW464.89 g/mol
LogP4.57
Rot. Bonds5

About 2-[4-[4-(aminomethyl)-1-oxo-4H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile

2-[4-[4-(aminomethyl)-1-oxo-4H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile (PubChem CID 166176128) has the molecular formula C23H18ClFN6O2 and a molecular weight of 464.89 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-1-oxo-4H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)-1-oxo-4H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
PubChem CID166176128
Molecular FormulaC23H18ClFN6O2
Molecular Weight464.89 g/mol
Exact Mass464.12
IUPAC Name2-[4-[4-(aminomethyl)-1-oxo-4H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
SMILESCn1ncc(-c2ccc3c(c2)C(CN)N=NC3=O)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/h2,5-7,10,12,18H,3-4,9,27H2,1H3
InChIKeyZDASOLKJUIVCRA-UHFFFAOYSA-N
XLogP4.57
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)-1-oxo-4H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile?
The IUPAC name of 2-[4-[4-(aminomethyl)-1-oxo-4H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile (CID 166176128) is 2-[4-[4-(aminomethyl)-1-oxo-4H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[4-(aminomethyl)-1-oxo-4H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile?
The canonical SMILES for 2-[4-[4-(aminomethyl)-1-oxo-4H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile is Cn1ncc(-c2ccc3c(c2)C(CN)N=NC3=O)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N.
What is the InChIKey of 2-[4-[4-(aminomethyl)-1-oxo-4H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile?
The InChIKey is ZDASOLKJUIVCRA-UHFFFAOYSA-N. 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/h2,5-7,10,12,18H,3-4,9,27H2,1H3.
What are the key properties of 2-[4-[4-(aminomethyl)-1-oxo-4H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile?
2-[4-[4-(aminomethyl)-1-oxo-4H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile has a molecular weight of 464.89 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)-1-oxo-4H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile is sourced from PubChem (CID 166176128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).