2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile

C23H18N6OS — CID 165403835

IUPAC2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
SMILESCc1cc(-c2cnn(C)c2-c2sc3ccccc3c2C#N)cc2c(CN)n[nH]c(=O)c12
InChIInChI=1S/C23H18N6OS/c1-12-7-13(8-15-18(10-25)27-28-23(30)20(12)15)17-11-26-29(2)21(17)22-16(9-24)14-5-3-4-6-19(14)31-22/h3-8,11H,10,25H2,1-2H3,(H,28,30)
InChIKeyRFBCMPRDJGRLTC-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.84
Rot. Bonds3

About 2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile

2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 165403835) has the molecular formula C23H18N6OS and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
PubChem CID165403835
Molecular FormulaC23H18N6OS
Molecular Weight426.51 g/mol
Exact Mass426.13
IUPAC Name2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
SMILESCc1cc(-c2cnn(C)c2-c2sc3ccccc3c2C#N)cc2c(CN)n[nH]c(=O)c12
InChIInChI=1S/C23H18N6OS/c1-12-7-13(8-15-18(10-25)27-28-23(30)20(12)15)17-11-26-29(2)21(17)22-16(9-24)14-5-3-4-6-19(14)31-22/h3-8,11H,10,25H2,1-2H3,(H,28,30)
InChIKeyRFBCMPRDJGRLTC-UHFFFAOYSA-N
XLogP3.84
TPSA113.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2M)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}-1-benzothiophene-3-carbonitrile
CID 156151509
(2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitrile
CID 156151675
(2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile
CID 164664430
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]benzonitrile
CID 156151261
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]thieno[2,3-b]pyridine-3-carbonitrile
CID 156151452
3-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]naphthalene-2-carbonitrile
CID 156151699
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-6-ethylbenzonitrile
CID 156151719
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-6-methylbenzonitrile
CID 156151799
2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
CID 165123066
2-[4-[4-(aminomethyl)-8-(methoxymethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
CID 165123276
2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
CID 165403841
2-[4-[4-(aminomethyl)-8-chloro-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
CID 165403844

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile (CID 165403835) is 2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile is Cc1cc(-c2cnn(C)c2-c2sc3ccccc3c2C#N)cc2c(CN)n[nH]c(=O)c12.
What is the InChIKey of 2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The InChIKey is RFBCMPRDJGRLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6OS/c1-12-7-13(8-15-18(10-25)27-28-23(30)20(12)15)17-11-26-29(2)21(17)22-16(9-24)14-5-3-4-6-19(14)31-22/h3-8,11H,10,25H2,1-2H3,(H,28,30).
What are the key properties of 2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 426.51 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 165403835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).