tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C24H29N7O5S — CID 146011727

IUPACtert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(S(N)(=O)=O)cc3)C3C(=O)N=CC=C32)CC1
InChIInChI=1S/C24H29N7O5S/c1-23(2,3)36-22(33)30-14-10-24(9-12-25,11-15-30)31-18-8-13-27-21(32)19(18)20(29-31)28-16-4-6-17(7-5-16)37(26,34)35/h4-8,13,19H,9-11,14-15H2,1-3H3,(H,28,29)(H2,26,34,35)
InChIKeyUCMIRZWPNAAHSG-UHFFFAOYSA-N
MW527.61 g/mol
LogP1.98
Rot. Bonds4

About tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146011727) has the molecular formula C24H29N7O5S and a molecular weight of 527.61 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID146011727
Molecular FormulaC24H29N7O5S
Molecular Weight527.61 g/mol
Exact Mass527.20
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(S(N)(=O)=O)cc3)C3C(=O)N=CC=C32)CC1
InChIInChI=1S/C24H29N7O5S/c1-23(2,3)36-22(33)30-14-10-24(9-12-25,11-15-30)31-18-8-13-27-21(32)19(18)20(29-31)28-16-4-6-17(7-5-16)37(26,34)35/h4-8,13,19H,9-11,14-15H2,1-3H3,(H,28,29)(H2,26,34,35)
InChIKeyUCMIRZWPNAAHSG-UHFFFAOYSA-N
XLogP1.98
TPSA170.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146011727) is tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(S(N)(=O)=O)cc3)C3C(=O)N=CC=C32)CC1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is UCMIRZWPNAAHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O5S/c1-23(2,3)36-22(33)30-14-10-24(9-12-25,11-15-30)31-18-8-13-27-21(32)19(18)20(29-31)28-16-4-6-17(7-5-16)37(26,34)35/h4-8,13,19H,9-11,14-15H2,1-3H3,(H,28,29)(H2,26,34,35).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 527.61 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-sulfamoylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146011727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).