6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[3-(tetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide

C22H22N8O3S — CID 41169351

IUPAC6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[3-(tetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(-n4cnnn4)c3)c12
InChIInChI=1S/C22H22N8O3S/c1-13-20-18(22(31)24-15-3-2-4-16(9-15)29-12-23-27-28-29)10-19(14-5-6-14)25-21(20)30(26-13)17-7-8-34(32,33)11-17/h2-4,9-10,12,14,17H,5-8,11H2,1H3,(H,24,31)/t17-/m0/s1
InChIKeyZHUSDPAAOJQHKI-KRWDZBQOSA-N
MW478.54 g/mol
LogP2.20
Rot. Bonds5

About 6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[3-(tetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide

6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[3-(tetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 41169351) has the molecular formula C22H22N8O3S and a molecular weight of 478.54 g/mol. Its IUPAC name is 6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[3-(tetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[3-(tetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID41169351
Molecular FormulaC22H22N8O3S
Molecular Weight478.54 g/mol
Exact Mass478.15
IUPAC Name6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[3-(tetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(-n4cnnn4)c3)c12
InChIInChI=1S/C22H22N8O3S/c1-13-20-18(22(31)24-15-3-2-4-16(9-15)29-12-23-27-28-29)10-19(14-5-6-14)25-21(20)30(26-13)17-7-8-34(32,33)11-17/h2-4,9-10,12,14,17H,5-8,11H2,1H3,(H,24,31)/t17-/m0/s1
InChIKeyZHUSDPAAOJQHKI-KRWDZBQOSA-N
XLogP2.20
TPSA137.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[3-(tetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[3-(tetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide (CID 41169351) is 6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[3-(tetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[3-(tetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[3-(tetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide is Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(-n4cnnn4)c3)c12.
What is the InChIKey of 6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[3-(tetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is ZHUSDPAAOJQHKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N8O3S/c1-13-20-18(22(31)24-15-3-2-4-16(9-15)29-12-23-27-28-29)10-19(14-5-6-14)25-21(20)30(26-13)17-7-8-34(32,33)11-17/h2-4,9-10,12,14,17H,5-8,11H2,1H3,(H,24,31)/t17-/m0/s1.
What are the key properties of 6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[3-(tetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide?
6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[3-(tetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 478.54 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[3-(tetrazol-1-yl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 41169351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).