2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile

C21H15N7OS — CID 165123066

IUPAC2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
SMILESCn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3n2)c1-c1sc2ccccc2c1C#N
InChIInChI=1S/C21H15N7OS/c1-28-19(20-13(8-22)11-4-2-3-5-17(11)30-20)14(10-24-28)15-7-6-12-18(25-15)16(9-23)26-27-21(12)29/h2-7,10H,9,23H2,1H3,(H,27,29)
InChIKeySRERKHRKXJFTMJ-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.93
Rot. Bonds3

About 2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile

2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 165123066) has the molecular formula C21H15N7OS and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
PubChem CID165123066
Molecular FormulaC21H15N7OS
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Name2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
SMILESCn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3n2)c1-c1sc2ccccc2c1C#N
InChIInChI=1S/C21H15N7OS/c1-28-19(20-13(8-22)11-4-2-3-5-17(11)30-20)14(10-24-28)15-7-6-12-18(25-15)16(9-23)26-27-21(12)29/h2-7,10H,9,23H2,1H3,(H,27,29)
InChIKeySRERKHRKXJFTMJ-UHFFFAOYSA-N
XLogP2.93
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
3H-Pyrazolo[4,3-c]quinolin-3-one, 2,5-dihydro-2-(5-methyl-2-thienyl)-
CID 6917981
2-(4,5-dimethylthiophen-2-yl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 13909281
2-(5-ethylthiophen-3-yl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 13938548
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]thieno[2,3-b]pyridine-3-carbonitrile
CID 156151452
2-[4-[4-(aminomethyl)-8-methyl-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
CID 165403835
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)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]thieno[3,2-b]pyridine-3-carbonitrile
CID 168287870
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]thieno[3,2-c]pyridine-3-carbonitrile
CID 168290312
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]thieno[2,3-c]pyridine-3-carbonitrile
CID 168293364
2-(5-ethylthiophen-2-yl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 13909279
2-(5-Butylthiophen-2-yl)-2,5-dihydropyrazolo[4,3-c]quinolin-3-one
CID 13909285

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile (CID 165123066) is 2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile is Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3n2)c1-c1sc2ccccc2c1C#N.
What is the InChIKey of 2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The InChIKey is SRERKHRKXJFTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7OS/c1-28-19(20-13(8-22)11-4-2-3-5-17(11)30-20)14(10-24-28)15-7-6-12-18(25-15)16(9-23)26-27-21(12)29/h2-7,10H,9,23H2,1H3,(H,27,29).
What are the key properties of 2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 413.47 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-(aminomethyl)-5-oxo-6H-pyrido[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 165123066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).