benzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

C41H44N8O5S2 — CID 159093195

IUPACbenzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCSc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2c(C=O)cnn12.CSc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2ccnn12
InChIInChI=1S/C21H22N4O3S.C20H22N4O2S/c1-29-19-10-18(23-20-17(13-26)11-22-25(19)20)16-8-5-9-24(12-16)21(27)28-14-15-6-3-2-4-7-15;1-27-19-12-17(22-18-9-10-21-24(18)19)16-8-5-11-23(13-16)20(25)26-14-15-6-3-2-4-7-15/h2-4,6-7,10-11,13,16H,5,8-9,12,14H2,1H3;2-4,6-7,9-10,12,16H,5,8,11,13-14H2,1H3
InChIKeyKCIIRBOMUHMWJU-UHFFFAOYSA-N
MW792.99 g/mol
LogP7.75
Rot. Bonds9

About benzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

benzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 159093195) has the molecular formula C41H44N8O5S2 and a molecular weight of 792.99 g/mol. Its IUPAC name is benzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
PubChem CID159093195
Molecular FormulaC41H44N8O5S2
Molecular Weight792.99 g/mol
Exact Mass792.29
IUPAC Namebenzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCSc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2c(C=O)cnn12.CSc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2ccnn12
InChIInChI=1S/C21H22N4O3S.C20H22N4O2S/c1-29-19-10-18(23-20-17(13-26)11-22-25(19)20)16-8-5-9-24(12-16)21(27)28-14-15-6-3-2-4-7-15;1-27-19-12-17(22-18-9-10-21-24(18)19)16-8-5-11-23(13-16)20(25)26-14-15-6-3-2-4-7-15/h2-4,6-7,10-11,13,16H,5,8-9,12,14H2,1H3;2-4,6-7,9-10,12,16H,5,8,11,13-14H2,1H3
InChIKeyKCIIRBOMUHMWJU-UHFFFAOYSA-N
XLogP7.75
TPSA136.53 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.99
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-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

Related Compounds

benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
CID 157155661
benzyl 3-[7-methylsulfinyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 58972420
benzyl 3-(7-amino-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 23539625
benzyl 3-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 23539627
benzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 71192944
benzyl 3-(6-cyano-2-pyridinyl)piperidine-1-carboxylate
CID 70918816
benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 143163526
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953
benzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate
CID 88965205
benzyl 3-(1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 171373542

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (CID 159093195) is benzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is CSc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2c(C=O)cnn12.CSc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2ccnn12.
What is the InChIKey of benzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The InChIKey is KCIIRBOMUHMWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S.C20H22N4O2S/c1-29-19-10-18(23-20-17(13-26)11-22-25(19)20)16-8-5-9-24(12-16)21(27)28-14-15-6-3-2-4-7-15;1-27-19-12-17(22-18-9-10-21-24(18)19)16-8-5-11-23(13-16)20(25)26-14-15-6-3-2-4-7-15/h2-4,6-7,10-11,13,16H,5,8-9,12,14H2,1H3;2-4,6-7,9-10,12,16H,5,8,11,13-14H2,1H3.
What are the key properties of benzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
benzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate has a molecular weight of 792.99 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-formyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;benzyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 159093195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).