3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile

C32H32ClN7O2 — CID 59703129

IUPAC3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile
SMILESCOc1ccc(OCCN(CCC#N)c2ccc(/N=C3/C(c4ccccc4Cl)=Nn4nc(C(C)(C)C)nc43)cc2)cc1
InChIInChI=1S/C32H32ClN7O2/c1-32(2,3)31-36-30-29(28(37-40(30)38-31)26-8-5-6-9-27(26)33)35-22-10-12-23(13-11-22)39(19-7-18-34)20-21-42-25-16-14-24(41-4)15-17-25/h5-6,8-17H,7,19-21H2,1-4H3/b35-29-
InChIKeyJVURHBVNBCOMKS-MJPNWULPSA-N
MW582.11 g/mol
LogP6.42
Rot. Bonds10

About 3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile

3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile (PubChem CID 59703129) has the molecular formula C32H32ClN7O2 and a molecular weight of 582.11 g/mol. Its IUPAC name is 3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile
PubChem CID59703129
Molecular FormulaC32H32ClN7O2
Molecular Weight582.11 g/mol
Exact Mass581.23
IUPAC Name3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile
SMILESCOc1ccc(OCCN(CCC#N)c2ccc(/N=C3/C(c4ccccc4Cl)=Nn4nc(C(C)(C)C)nc43)cc2)cc1
InChIInChI=1S/C32H32ClN7O2/c1-32(2,3)31-36-30-29(28(37-40(30)38-31)26-8-5-6-9-27(26)33)35-22-10-12-23(13-11-22)39(19-7-18-34)20-21-42-25-16-14-24(41-4)15-17-25/h5-6,8-17H,7,19-21H2,1-4H3/b35-29-
InChIKeyJVURHBVNBCOMKS-MJPNWULPSA-N
XLogP6.42
TPSA100.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.11
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile?
The IUPAC name of 3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile (CID 59703129) is 3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile.
What is the SMILES notation for 3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile?
The canonical SMILES for 3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile is COc1ccc(OCCN(CCC#N)c2ccc(/N=C3/C(c4ccccc4Cl)=Nn4nc(C(C)(C)C)nc43)cc2)cc1.
What is the InChIKey of 3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile?
The InChIKey is JVURHBVNBCOMKS-MJPNWULPSA-N. The full InChI is InChI=1S/C32H32ClN7O2/c1-32(2,3)31-36-30-29(28(37-40(30)38-31)26-8-5-6-9-27(26)33)35-22-10-12-23(13-11-22)39(19-7-18-34)20-21-42-25-16-14-24(41-4)15-17-25/h5-6,8-17H,7,19-21H2,1-4H3/b35-29-.
What are the key properties of 3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile?
3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile has a molecular weight of 582.11 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile is sourced from PubChem (CID 59703129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).