[1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C21H22N4O3 — CID 42895584

IUPAC[1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OC(C)C(=O)NC3CC3)c12
InChIInChI=1S/C21H22N4O3/c1-12-18-16(21(27)28-13(2)20(26)22-15-9-10-15)11-17(14-7-5-4-6-8-14)23-19(18)25(3)24-12/h4-8,11,13,15H,9-10H2,1-3H3,(H,22,26)
InChIKeyRDMJQZDFKDWDBX-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.77
Rot. Bonds5

About [1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

[1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 42895584) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is [1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID42895584
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OC(C)C(=O)NC3CC3)c12
InChIInChI=1S/C21H22N4O3/c1-12-18-16(21(27)28-13(2)20(26)22-15-9-10-15)11-17(14-7-5-4-6-8-14)23-19(18)25(3)24-12/h4-8,11,13,15H,9-10H2,1-3H3,(H,22,26)
InChIKeyRDMJQZDFKDWDBX-UHFFFAOYSA-N
XLogP2.77
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-acetylanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509396
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509320
1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46516996
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509367
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509296
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46519413
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7395332
N-[4-(cyclopropanecarbonylamino)phenyl]-1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 26064895
[1-(cyclopropylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46698171
1,3-dimethyl-6-phenyl-N-piperidin-3-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 119426357
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 6-methoxy-2-phenylquinoline-4-carboxylate
CID 7132372
[2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509352

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 42895584) is [1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OC(C)C(=O)NC3CC3)c12.
What is the InChIKey of [1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is RDMJQZDFKDWDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-12-18-16(21(27)28-13(2)20(26)22-15-9-10-15)11-17(14-7-5-4-6-8-14)23-19(18)25(3)24-12/h4-8,11,13,15H,9-10H2,1-3H3,(H,22,26).
What are the key properties of [1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
[1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 42895584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).