N-butyl-6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide

C21H30N4O3S — CID 46636245

IUPACN-butyl-6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCCCCN(CC)C(=O)c1cc(C2CC2)nc2c1c(C)nn2C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N4O3S/c1-4-6-10-24(5-2)21(26)17-12-18(15-7-8-15)22-20-19(17)14(3)23-25(20)16-9-11-29(27,28)13-16/h12,15-16H,4-11,13H2,1-3H3
InChIKeyNKVUVVQBMGEFMY-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.24
Rot. Bonds7

About N-butyl-6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide

N-butyl-6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 46636245) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-butyl-6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID46636245
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-butyl-6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCCCCN(CC)C(=O)c1cc(C2CC2)nc2c1c(C)nn2C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N4O3S/c1-4-6-10-24(5-2)21(26)17-12-18(15-7-8-15)22-20-19(17)14(3)23-25(20)16-9-11-29(27,28)13-16/h12,15-16H,4-11,13H2,1-3H3
InChIKeyNKVUVVQBMGEFMY-UHFFFAOYSA-N
XLogP3.24
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl 6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 25492597
6-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N,3-dimethyl-N-(thiophen-2-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 40897254
N-cycloheptyl-6-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 26918577
N-cycloheptyl-6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 26918578
6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[1-(4-fluorophenyl)ethyl]-N,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 43034676
6-cyclopropyl-N-(2,6-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 25497379
6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 25495078
6-cyclopropyl-N-(3,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42917513
6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-(3-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 25498319
6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(2-ethoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42917561
6-cyclopropyl-N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 46809415
6-cyclopropyl-N,N-diethyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 34838029

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-butyl-6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 46636245) is N-butyl-6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-butyl-6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-butyl-6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide is CCCCN(CC)C(=O)c1cc(C2CC2)nc2c1c(C)nn2C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is NKVUVVQBMGEFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-4-6-10-24(5-2)21(26)17-12-18(15-7-8-15)22-20-19(17)14(3)23-25(20)16-9-11-29(27,28)13-16/h12,15-16H,4-11,13H2,1-3H3.
What are the key properties of N-butyl-6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
N-butyl-6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 46636245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).