1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile

C25H16FN7O — CID 172547131

IUPAC1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile
SMILES[C-]#[N+]c1c(-c2c(-c3cc(C#N)c4c(=O)[nH]nc(CN)c4c3)cnn2C)c(F)cc2ccccc12
InChIInChI=1S/C25H16FN7O/c1-29-23-16-6-4-3-5-13(16)9-19(26)22(23)24-18(12-30-33(24)2)14-7-15(10-27)21-17(8-14)20(11-28)31-32-25(21)34/h3-9,12H,11,28H2,2H3,(H,32,34)
InChIKeyXIBWYSSNMXYGRF-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.16
Rot. Bonds3

About 1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile

1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile (PubChem CID 172547131) has the molecular formula C25H16FN7O and a molecular weight of 449.45 g/mol. Its IUPAC name is 1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile.

Molecular Properties

Compound Name1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile
PubChem CID172547131
Molecular FormulaC25H16FN7O
Molecular Weight449.45 g/mol
Exact Mass449.14
IUPAC Name1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile
SMILES[C-]#[N+]c1c(-c2c(-c3cc(C#N)c4c(=O)[nH]nc(CN)c4c3)cnn2C)c(F)cc2ccccc12
InChIInChI=1S/C25H16FN7O/c1-29-23-16-6-4-3-5-13(16)9-19(26)22(23)24-18(12-30-33(24)2)14-7-15(10-27)21-17(8-14)20(11-28)31-32-25(21)34/h3-9,12H,11,28H2,2H3,(H,32,34)
InChIKeyXIBWYSSNMXYGRF-UHFFFAOYSA-N
XLogP4.16
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 158200058
4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656132
2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
CID 170760066
4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 167692245
2-[4-[4-(aminomethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile
CID 172746155
4-(aminomethyl)-6-[5-(5-isocyano-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656111
4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 172547110
2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
CID 170710965
4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656020
4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156655907
4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 172547140
4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 176640284

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile?
The IUPAC name of 1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile (CID 172547131) is 1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile.
What is the SMILES notation for 1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile?
The canonical SMILES for 1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile is [C-]#[N+]c1c(-c2c(-c3cc(C#N)c4c(=O)[nH]nc(CN)c4c3)cnn2C)c(F)cc2ccccc12.
What is the InChIKey of 1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile?
The InChIKey is XIBWYSSNMXYGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN7O/c1-29-23-16-6-4-3-5-13(16)9-19(26)22(23)24-18(12-30-33(24)2)14-7-15(10-27)21-17(8-14)20(11-28)31-32-25(21)34/h3-9,12H,11,28H2,2H3,(H,32,34).
What are the key properties of 1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile?
1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile has a molecular weight of 449.45 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile is sourced from PubChem (CID 172547131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).