N-[[4-(4-iodo-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-5-methoxy-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide

C20H21IN6O2 — CID 165126430

IUPACN-[[4-(4-iodo-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-5-methoxy-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide
SMILESCOc1ccn2nc(C)c(C(=O)NCc3ccc(N4CCN(I)C=N4)cc3)c2c1
InChIInChI=1S/C20H21IN6O2/c1-14-19(18-11-17(29-2)7-8-27(18)24-14)20(28)22-12-15-3-5-16(6-4-15)26-10-9-25(21)13-23-26/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,28)
InChIKeyOFNAHTPBIITLAU-UHFFFAOYSA-N
MW504.33 g/mol
LogP3.00
Rot. Bonds5

About N-[[4-(4-iodo-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-5-methoxy-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide

N-[[4-(4-iodo-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-5-methoxy-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 165126430) has the molecular formula C20H21IN6O2 and a molecular weight of 504.33 g/mol. Its IUPAC name is N-[[4-(4-iodo-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-5-methoxy-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-iodo-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-5-methoxy-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide
PubChem CID165126430
Molecular FormulaC20H21IN6O2
Molecular Weight504.33 g/mol
Exact Mass504.08
IUPAC NameN-[[4-(4-iodo-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-5-methoxy-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide
SMILESCOc1ccn2nc(C)c(C(=O)NCc3ccc(N4CCN(I)C=N4)cc3)c2c1
InChIInChI=1S/C20H21IN6O2/c1-14-19(18-11-17(29-2)7-8-27(18)24-14)20(28)22-12-15-3-5-16(6-4-15)26-10-9-25(21)13-23-26/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,28)
InChIKeyOFNAHTPBIITLAU-UHFFFAOYSA-N
XLogP3.00
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 163202315
N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 163202036
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methyl 4-[[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]benzoate
CID 46601601
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2,6-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
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CID 134136488
N-benzyl-3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
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3-methyl-N-[(4-methylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
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3,5-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-iodo-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-5-methoxy-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of N-[[4-(4-iodo-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-5-methoxy-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide (CID 165126430) is N-[[4-(4-iodo-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-5-methoxy-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(4-iodo-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-5-methoxy-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-(4-iodo-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-5-methoxy-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide is COc1ccn2nc(C)c(C(=O)NCc3ccc(N4CCN(I)C=N4)cc3)c2c1.
What is the InChIKey of N-[[4-(4-iodo-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-5-methoxy-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is OFNAHTPBIITLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN6O2/c1-14-19(18-11-17(29-2)7-8-27(18)24-14)20(28)22-12-15-3-5-16(6-4-15)26-10-9-25(21)13-23-26/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,28).
What are the key properties of N-[[4-(4-iodo-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-5-methoxy-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide?
N-[[4-(4-iodo-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-5-methoxy-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 504.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-iodo-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-5-methoxy-2-methylpyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 165126430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).