benzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

C25H25ClN6O2 — CID 142311688

IUPACbenzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C25H25ClN6O2/c1-25(29-24(33)34-16-17-7-3-2-4-8-17)11-13-32(14-12-25)20-15-27-22-21(30-31-23(22)28-20)18-9-5-6-10-19(18)26/h2-10,15H,11-14,16H2,1H3,(H,29,33)(H,28,30,31)
InChIKeyOPIAHIVMISXACG-UHFFFAOYSA-N
MW476.97 g/mol
LogP4.96
Rot. Bonds5

About benzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

benzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 142311688) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is benzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID142311688
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Namebenzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C25H25ClN6O2/c1-25(29-24(33)34-16-17-7-3-2-4-8-17)11-13-32(14-12-25)20-15-27-22-21(30-31-23(22)28-20)18-9-5-6-10-19(18)26/h2-10,15H,11-14,16H2,1H3,(H,29,33)(H,28,30,31)
InChIKeyOPIAHIVMISXACG-UHFFFAOYSA-N
XLogP4.96
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate with MolForge

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Related Compounds

US9815842, Example 114
CID 118540231
benzyl 4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136341303
benzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
CID 155557245
5-{6-(5-Chloropyridin-3-yl)-8-[(2-fluorophenyl)(methoxy) methyl]-7-[(trans-4-methylcyclohexyl)methyl]-7h-purin-2-yl}-1,3,4-oxadiazol-2(3h)-one (racemate)
CID 90319460
benzyl N-[6-[[(1R)-1-phenylethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
CID 118395360
benzyl N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]carbamate
CID 118537205
Benzyl 3-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136227340
US9815842, Example 49
CID 118540157
5-{6-(3-Chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(trans-4-methylcyclohexyl)methyl]-7h-purin-2-yl}-1,3,4-oxadiazol-2(3h)-one (enantiomer 1)
CID 90319431
US10280171, Example 61
CID 132166804
US10280171, Example 20
CID 132167115
US20230357269, Example 163
CID 169551141

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 142311688) is benzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is CC1(NC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.
What is the InChIKey of benzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is OPIAHIVMISXACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-25(29-24(33)34-16-17-7-3-2-4-8-17)11-13-32(14-12-25)20-15-27-22-21(30-31-23(22)28-20)18-9-5-6-10-19(18)26/h2-10,15H,11-14,16H2,1H3,(H,29,33)(H,28,30,31).
What are the key properties of benzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
benzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 476.97 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 142311688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).