2-[4-(1H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]acetonitrile

C14H11N5O — CID 57291082

IUPAC2-[4-(1H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]acetonitrile
SMILESCOc1cc(CC#N)ccc1-c1nc2cnncc2[nH]1
InChIInChI=1S/C14H11N5O/c1-20-13-6-9(4-5-15)2-3-10(13)14-18-11-7-16-17-8-12(11)19-14/h2-3,6-8H,4H2,1H3,(H,18,19)
InChIKeyGMGNTXFIGSTHID-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.09
Rot. Bonds3

About 2-[4-(1H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]acetonitrile

2-[4-(1H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]acetonitrile (PubChem CID 57291082) has the molecular formula C14H11N5O and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-[4-(1H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]acetonitrile
PubChem CID57291082
Molecular FormulaC14H11N5O
Molecular Weight265.28 g/mol
Exact Mass265.10
IUPAC Name2-[4-(1H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]acetonitrile
SMILESCOc1cc(CC#N)ccc1-c1nc2cnncc2[nH]1
InChIInChI=1S/C14H11N5O/c1-20-13-6-9(4-5-15)2-3-10(13)14-18-11-7-16-17-8-12(11)19-14/h2-3,6-8H,4H2,1H3,(H,18,19)
InChIKeyGMGNTXFIGSTHID-UHFFFAOYSA-N
XLogP2.09
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538766
6-(3-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538768
5-[3-(3-Methoxyphenyl)propyl]-2-phenylpyrazolo[4,3-d]pyrimidin-7-amine
CID 118708236
US11014929, Example 11
CID 134326327
US11014929, Example 14
CID 134326851
3-(3-methoxyphenyl)-N-phenyl-2H-pyrazolo[3,4-b]pyridin-5-amine
CID 164617305
3-[7-(3-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[4,3-b]pyridine
CID 137110541
(Z)-2-(1H-benzo[d]imidazol-2-yl)-3-(3-(4-methoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl)acrylonitrile
CID 16428857
TLR7 agonist 17
CID 146328722
4-[(1E)-{2-[3-(3-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]hydrazin-1-ylidene}methyl]pyridine
CID 91895673
2-(2-pentoxyphenyl)-3H-imidazo[4,5-c]pyridine;hydrochloride
CID 45259699
2-(4-Methoxyphenyl)-5-phenylpyrazolo[4,3-d]pyrimidin-7-amine
CID 71601783

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]acetonitrile?
The IUPAC name of 2-[4-(1H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]acetonitrile (CID 57291082) is 2-[4-(1H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(1H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]acetonitrile?
The canonical SMILES for 2-[4-(1H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]acetonitrile is COc1cc(CC#N)ccc1-c1nc2cnncc2[nH]1.
What is the InChIKey of 2-[4-(1H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]acetonitrile?
The InChIKey is GMGNTXFIGSTHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O/c1-20-13-6-9(4-5-15)2-3-10(13)14-18-11-7-16-17-8-12(11)19-14/h2-3,6-8H,4H2,1H3,(H,18,19).
What are the key properties of 2-[4-(1H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]acetonitrile?
2-[4-(1H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]acetonitrile has a molecular weight of 265.28 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]acetonitrile is sourced from PubChem (CID 57291082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).