N-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ylideneamino]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide

C18H22ClN7O — CID 71835575

IUPACN-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ylideneamino]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCC(Cn1nc(C)c(Cl)c1C)=NNC(=O)c1cc(C)nc2c1c(C)nn2C
InChIInChI=1S/C18H22ClN7O/c1-9-7-14(15-11(3)23-25(6)17(15)20-9)18(27)22-21-10(2)8-26-13(5)16(19)12(4)24-26/h7H,8H2,1-6H3,(H,22,27)
InChIKeyBDVZCAUZPBOUOQ-UHFFFAOYSA-N
MW387.88 g/mol
LogP2.86
Rot. Bonds4

About N-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ylideneamino]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide

N-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ylideneamino]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 71835575) has the molecular formula C18H22ClN7O and a molecular weight of 387.88 g/mol. Its IUPAC name is N-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ylideneamino]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ylideneamino]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID71835575
Molecular FormulaC18H22ClN7O
Molecular Weight387.88 g/mol
Exact Mass387.16
IUPAC NameN-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ylideneamino]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCC(Cn1nc(C)c(Cl)c1C)=NNC(=O)c1cc(C)nc2c1c(C)nn2C
InChIInChI=1S/C18H22ClN7O/c1-9-7-14(15-11(3)23-25(6)17(15)20-9)18(27)22-21-10(2)8-26-13(5)16(19)12(4)24-26/h7H,8H2,1-6H3,(H,22,27)
InChIKeyBDVZCAUZPBOUOQ-UHFFFAOYSA-N
XLogP2.86
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.88
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-chlorophenyl)-N-[(Z)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ylideneamino]-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 51619052
N-(2-hydroxyethyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 110883675
N-[(3-chlorophenyl)methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 46514405
N-(3-hydroxypropyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 110886199
1,3,6-trimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 16609438
N-(4-chloro-2-methylphenyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16609333
2-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butanoic acid
CID 119223760
N-(5-bromo-1,3-thiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 35337634
1,3,6-trimethyl-N-(1-methylpyrazol-3-yl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 16622173
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 91954067
1,3,6-trimethyl-N-[2-[[2-(5-methylpyrazol-1-yl)acetyl]amino]ethyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 19496028
1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 119055927

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ylideneamino]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ylideneamino]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 71835575) is N-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ylideneamino]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ylideneamino]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ylideneamino]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide is CC(Cn1nc(C)c(Cl)c1C)=NNC(=O)c1cc(C)nc2c1c(C)nn2C.
What is the InChIKey of N-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ylideneamino]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is BDVZCAUZPBOUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O/c1-9-7-14(15-11(3)23-25(6)17(15)20-9)18(27)22-21-10(2)8-26-13(5)16(19)12(4)24-26/h7H,8H2,1-6H3,(H,22,27).
What are the key properties of N-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ylideneamino]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
N-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ylideneamino]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 387.88 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ylideneamino]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 71835575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).