N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzamide

C22H24N8O3 — CID 134131108

IUPACN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzamide
SMILESCN(C)CCN(C)c1ccc([N+](=O)[O-])cc1C(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C22H24N8O3/c1-26(2)9-10-27(3)20-6-5-18(30(32)33)12-19(20)22(31)28(4)24-14-17-15-25-29-8-7-16(13-23)11-21(17)29/h5-8,11-12,14-15H,9-10H2,1-4H3/b24-14+
InChIKeyRVUSWRURQZHIRT-ZVHZXABRSA-N
MW448.49 g/mol
LogP2.22
Rot. Bonds8

About N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzamide

N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzamide (PubChem CID 134131108) has the molecular formula C22H24N8O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzamide
PubChem CID134131108
Molecular FormulaC22H24N8O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzamide
SMILESCN(C)CCN(C)c1ccc([N+](=O)[O-])cc1C(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C22H24N8O3/c1-26(2)9-10-27(3)20-6-5-18(30(32)33)12-19(20)22(31)28(4)24-14-17-15-25-29-8-7-16(13-23)11-21(17)29/h5-8,11-12,14-15H,9-10H2,1-4H3/b24-14+
InChIKeyRVUSWRURQZHIRT-ZVHZXABRSA-N
XLogP2.22
TPSA123.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 52.22
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 25172664
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CID 137633211
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CID 137635509
CID 137635509
CID 137643208
CID 137643208
CID 384998
CID 384998
CID 138704283
CID 138704283
CID 138704532
CID 138704532
CID 438825
CID 438825
CID 2490059
CID 2490059
CID 46882506
CID 46882506

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzamide?
The IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzamide (CID 134131108) is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzamide?
The canonical SMILES for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzamide is CN(C)CCN(C)c1ccc([N+](=O)[O-])cc1C(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12.
What is the InChIKey of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzamide?
The InChIKey is RVUSWRURQZHIRT-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H24N8O3/c1-26(2)9-10-27(3)20-6-5-18(30(32)33)12-19(20)22(31)28(4)24-14-17-15-25-29-8-7-16(13-23)11-21(17)29/h5-8,11-12,14-15H,9-10H2,1-4H3/b24-14+.
What are the key properties of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzamide?
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzamide has a molecular weight of 448.49 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-2-[2-(dimethylamino)ethyl-methylamino]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 134131108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).