4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide

C18H20N6O3S — CID 136639322

IUPAC4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESC[C@@H](CC#N)n1nc(Nc2ccc(S(=O)(=O)N(C)C)cc2)c2c(=O)[nH]ccc21
InChIInChI=1S/C18H20N6O3S/c1-12(8-10-19)24-15-9-11-20-18(25)16(15)17(22-24)21-13-4-6-14(7-5-13)28(26,27)23(2)3/h4-7,9,11-12H,8H2,1-3H3,(H,20,25)(H,21,22)/t12-/m0/s1
InChIKeySLAJFBPUKFOFSO-LBPRGKRZSA-N
MW400.46 g/mol
LogP2.19
Rot. Bonds6

About 4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide

4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 136639322) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID136639322
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESC[C@@H](CC#N)n1nc(Nc2ccc(S(=O)(=O)N(C)C)cc2)c2c(=O)[nH]ccc21
InChIInChI=1S/C18H20N6O3S/c1-12(8-10-19)24-15-9-11-20-18(25)16(15)17(22-24)21-13-4-6-14(7-5-13)28(26,27)23(2)3/h4-7,9,11-12H,8H2,1-3H3,(H,20,25)(H,21,22)/t12-/m0/s1
InChIKeySLAJFBPUKFOFSO-LBPRGKRZSA-N
XLogP2.19
TPSA123.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 136639322) is 4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide is C[C@@H](CC#N)n1nc(Nc2ccc(S(=O)(=O)N(C)C)cc2)c2c(=O)[nH]ccc21.
What is the InChIKey of 4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is SLAJFBPUKFOFSO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-12(8-10-19)24-15-9-11-20-18(25)16(15)17(22-24)21-13-4-6-14(7-5-13)28(26,27)23(2)3/h4-7,9,11-12H,8H2,1-3H3,(H,20,25)(H,21,22)/t12-/m0/s1.
What are the key properties of 4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 400.46 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 136639322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).