tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate

C20H24N4O5S — CID 139568908

IUPACtert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1cc2cnn(S(=O)(=O)c3ccccc3)c2cn1
InChIInChI=1S/C20H24N4O5S/c1-20(2,3)29-19(26)23-16(13-25)10-15-9-14-11-22-24(18(14)12-21-15)30(27,28)17-7-5-4-6-8-17/h4-9,11-12,16,25H,10,13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyAJBLFWBUXKDRLW-INIZCTEOSA-N
MW432.50 g/mol
LogP2.10
Rot. Bonds6

About tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate (PubChem CID 139568908) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate
PubChem CID139568908
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Nametert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1cc2cnn(S(=O)(=O)c3ccccc3)c2cn1
InChIInChI=1S/C20H24N4O5S/c1-20(2,3)29-19(26)23-16(13-25)10-15-9-14-11-22-24(18(14)12-21-15)30(27,28)17-7-5-4-6-8-17/h4-9,11-12,16,25H,10,13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyAJBLFWBUXKDRLW-INIZCTEOSA-N
XLogP2.10
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate (CID 139568908) is tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)Cc1cc2cnn(S(=O)(=O)c3ccccc3)c2cn1.
What is the InChIKey of tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate?
The InChIKey is AJBLFWBUXKDRLW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-20(2,3)29-19(26)23-16(13-25)10-15-9-14-11-22-24(18(14)12-21-15)30(27,28)17-7-5-4-6-8-17/h4-9,11-12,16,25H,10,13H2,1-3H3,(H,23,26)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate has a molecular weight of 432.50 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 139568908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).