2-[4-[4-(aminomethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile

C22H16N6OS — CID 172746155

IUPAC2-[4-[4-(aminomethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile
SMILESCn1ncc(-c2cc3c(CN)n[nH]c(=O)c3s2)c1-c1ccc2ccccc2c1C#N
InChIInChI=1S/C22H16N6OS/c1-28-20(14-7-6-12-4-2-3-5-13(12)16(14)9-23)17(11-25-28)19-8-15-18(10-24)26-27-22(29)21(15)30-19/h2-8,11H,10,24H2,1H3,(H,27,29)
InChIKeyJTEWLSCLCTWBHH-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.54
Rot. Bonds3

About 2-[4-[4-(aminomethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile

2-[4-[4-(aminomethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile (PubChem CID 172746155) has the molecular formula C22H16N6OS and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile
PubChem CID172746155
Molecular FormulaC22H16N6OS
Molecular Weight412.48 g/mol
Exact Mass412.11
IUPAC Name2-[4-[4-(aminomethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile
SMILESCn1ncc(-c2cc3c(CN)n[nH]c(=O)c3s2)c1-c1ccc2ccccc2c1C#N
InChIInChI=1S/C22H16N6OS/c1-28-20(14-7-6-12-4-2-3-5-13(12)16(14)9-23)17(11-25-28)19-8-15-18(10-24)26-27-22(29)21(15)30-19/h2-8,11H,10,24H2,1H3,(H,27,29)
InChIKeyJTEWLSCLCTWBHH-UHFFFAOYSA-N
XLogP3.54
TPSA113.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile?
The IUPAC name of 2-[4-[4-(aminomethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile (CID 172746155) is 2-[4-[4-(aminomethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 2-[4-[4-(aminomethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 2-[4-[4-(aminomethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile is Cn1ncc(-c2cc3c(CN)n[nH]c(=O)c3s2)c1-c1ccc2ccccc2c1C#N.
What is the InChIKey of 2-[4-[4-(aminomethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile?
The InChIKey is JTEWLSCLCTWBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6OS/c1-28-20(14-7-6-12-4-2-3-5-13(12)16(14)9-23)17(11-25-28)19-8-15-18(10-24)26-27-22(29)21(15)30-19/h2-8,11H,10,24H2,1H3,(H,27,29).
What are the key properties of 2-[4-[4-(aminomethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile?
2-[4-[4-(aminomethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile has a molecular weight of 412.48 g/mol, XLogP of 3.54, 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)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 172746155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).